Research Publications of Prof. Arieh Warshel

Notes:
1)This is an almost complete list of Prof. Warshel's research papers.

2) Some of the references have links to the abstract in the actual journal,a which is convenient in order to retrieve the PDF copies in case you are a subscriber of the given journal. If not, or if the paper is too old to be available on-line, please contact us and we will send you reprints of the requested papers.

3)The links to the pages in J. Chem. Phys. previous to 1991 take one to the abstract page of the journal homepage. However, for some obscure reasons, they seem to work only if the user had opened a previous session in J. Chem. Phys. search with his/her browser. We don't know why it happens. Maybe because of some cookies?

Up to 1970

    1968

  1. A Consistent Force Field for Calculation on Conformations, Vibrational Spectra and Enthalpies of Cycloalkanes and n-Alkane Molecules, S. Lifson and A. Warshel, J. Chem. Phys. 49, 5116 (1968).

    2. 1969

  2. An Empirical Function for Second Neighbor Interactions and Its Effect on Vibrational Modes and Other Properties of Cyclo- and n-Alkanes, A. Warshel and S. Lifson, Chem. Phys. Lett. 4, 255 (1969).

    3. 1970

  3. Consistent Force Field for Calculation of Vibrational Spectra and Conformations of Some Amides and Lactam Rings, A. Warshel, M. Levitt and S. Lifson, J. Mol. Spect. 33, 84 (1970).
  4. Consistent Force Field Calculations. II. Crystal Structure, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations and Enthalpies of Alkanes, A. Warshel and S. Lifson, J. Chem. Phys. 53, 582 (1970).
  5. Oxidation of 4a, 4b-Dihydrophenanthrenes. III. A Theoretical Study of the Large Kinetic Isotope Effects of Deuterium in the Initiation Step of the Thermal Reaction With Oxygen, A. Warshel and A. Bromberg, J. Chem. Phys. 52, 1262 (1970).
  6. Oxidation of 4a, 4b-Dihydrophenanthrene. IV. Kinetic Isotope Effect of Deuterium in the Propagation and the Initiation Steps, A. Bromberg, K. A. Muszkat and A. Warshel, J. Chem. Phys. 52, 5952 (1970).
  7. Intermolecular Potentials for N2 Molecules and the Lattice Vibrations of Solid a-N2, Teh-Soong Kuan, A. Warshel and O. Schnepp, J. Chem. Phys. 52, 3012 (1970).

    8. From 1971 to 1975

    1971

  8. Anharmonicity in Crystal Vibrations, A. Warshel, J. Chem. Phys. 54, 5324 (1971).
  9. Calculations of the Anharmonicity in the Vibrational Frequencies of Alkane Molecules by the CFF Functions, A. Warshel, J. Chem. Phys. 55, 3327 (1971).

    10. 1972

  10. Calculation of Ground and Excited State Potential Surfaces of Conjugated Molecules. I. Formulation and Parameterization, A. Warshel and M. Karplus, J. Am. Chem. Soc. 94, 5612 (1972).
  11. Vibrational Structure of Electronic Transitions in Conjugated Molecules, A. Warshel and M. Karplus, Chem. Phys. Lett. 17, 7 (1972).

    12. 1973

  12. Quantum Mechanical Consistent Force Field (QCFF/PI) Method: Calculations of Energies, Conformations and Vibronic Interactions of Ground and Excited States of Conjugated Molecules, A. Warshel, Israel J. Chem. 11, No.5, 709 (1973).

    13. 1974

  13. QCFF/PI: A Program for the Consistent Force Field Evaluation of Equilibrium Geometries and Vibrational Frequencies of Molecules, A. Warshel and M. Levitt, QCPE 247, Quantum Chemistry Program Exchange, Indiana University (1974)
  14. Conformation of Retinal Isomers, R. Rowan, III, A. Warshel, B. D. Sykes and M. Karplus, Biochemistry 13, 970 (1974).
  15. Incorporation of Inter- and Intramolecular Forces in the Calculation of Crystal Packing and Lattice Vibrations, E. Huler and A. Warshel, Acta Crystallographica B 30, 1822 (1974).
  16. Examination of Intramolecular Potential Surfaces of Flexible Conjugated Molecules by Calculation of Crystal Structures. Equilibrium Geometries of Chalcones and Diphenyloctatetraene in Crystal and Gaseous State, A. Warshel, E. Huler, D. Rabinovich and Z. Shakked. J. Mol. Struct. 23, No. 2, 175 (1974).
  17. Calculation of p p* Excited State Conformations and Vibronic Structure of Retinal and Related Molecules, A. Warshel and M. Karplus, J. Am. Chem. Soc. 96, 5677 (1974).
  18. Molecular Inelastic Neutron Scattering: Computational Method Using Consistent Force Fields, B. Hudson, A. Warshel and R. G. Gordon, J. Chem. Phys. 91, 2929 (1974).
  19. Calculations of CD and CPL Spectra as a Tool for Evaluation of the Conformational Differences Between Ground and Excited States of Chiral Molecules, J. Schlessinger and A. Warshel, Chem. Phys. Lett. 28, 380 (1974).
  20. Theoretical Evaluation of Potential Surfaces, Equilibrium Geometries and Vibronic Transition Intensities of Excimers: The Pyrene Crystal Excimer, A. Warshel and E. Huler, Chem. Phys. 6, 463 (1974).

    21. 1975

  21. Calculation of Vibronic Structure of the p p* Transitions of trans- and cis- Stilbene, A. Warshel, J. Chem. Phys. 62, 214 (1975).
  22. Theoretical Studies of the Visual Chromophore, B. Honig, A. Warshel and M. Karplus, Accts. Chem. Research 8, 92 (1975).
  23. Semiclassical Trajectory Approach to Photoisomerization, A. Warshel and M. Karplus, Chem. Phys. Lett. 32, 11 (1975).
  24. The Vibronic Structure of Crystalline Ethylene, P. Dauber, M. Brith, E. Huler and A. Warshel, Chem. Phys. 7, 108 (1975).
  25. Theoretical Study of Excimers in Crystals of Flexible Conjugated Molecules. Excimer Formation and Photodimerization in Crystalline 1-4-Diphenylbutadiene phenylbutadiene, A. Warshel and Z. Shakked, J. Am. Chem. Soc. 97, 5679 (1975).
  26. Computer Simulations of Protein Folding, M. Levitt and A. Warshel, Nature 253, 694 (1975).
  27. A Reply to News and Views, M. Levitt and A. Warshel, Nature 254, 388 (1975).
  28. On the Consistent Calculation of Lattice Dynamics Using Semiempirical Potential Functions, E. Huler and A. Warshel, Chem. Phys. 8, 239 (1975).

    29. From 1976 to 1980

    1976

  29. MCA: Molecular Cristal Analysis, E. Huler and A. Warshel, QCPE 325, Quantum Chemistry Program Exchange, Indiana University (1976)
  30. Theoretical Studies of Enzymatic Reactions: Dielectric Electrostatic and Steric Stabilization of the Carbonium Ion in the Reaction of Lysozyme, A. Warshel and M. Levitt, J. Mol. Biol. 103, 227 (1976).
  31. Folding and Stability of Helical Proteins: Carp Myogen, A. Warshel and M. Levitt, J. Mol. Biol. 106, 421 (1976).
  32. Bicycle-pedal Model for the First Step in the Vision Process, A. Warshel, Nature 260, 679 (1976).
  33. Theoretical Studies of Drug Receptor Interaction, A. Warshel, Trends in Biochemical Sciences, Vol. 1, N105 (1976).
  34. On the Molecular Origin of the Anomalous Polarization in the Resonance Raman of Metalloporphyrins, A. Warshel, Chem. Phys. Lett. 43, 273 (1976).
  35. The Resonance Raman Spectrum of Azulene, R. Liang, O. Schnepp and A. Warshel, Chem. Phys. Lett. 44, 394 (1976).

    36. 1977

  36. The Consistent Force Field and Its Quantum Mechanical Extension, A. Warshel in Modern Theoretical Chemistry, Vol. 7, edited by G. A. Segal, Plenum Press, New York, 1977.
  37. A Microscopic Dielectric Model for Reactions in Water, A. Warshel, Phil. Trans. of the Roy. Soc. of London 278, 111 (1977).
  38. Interpretation of Resonance Raman Spectra of Biological Molecules, A. Warshel, Ann. Rev. Biophys. Bioeng. 6, 273 (1977).
  39. Calculations of Resonance Raman Spectra of Conjugated Molecules, A. Warshel and P. Dauber, J. Chem. Phys. 66, 5477 (1977).
  40. Energy-Structure Correlation in Metalloporphyrins and the Control of Oxygen Binding by Hemoglobin, A. Warshel, Proc. Natl. Acad. Sci. USA 74, 1789 (1977).
  41. The QCFF/PI + MCA Program Package Efficiency and Versatility in Molecular Mechanics, [Symposium in print on programs for Molecular Mechanics], A. Warshel, Computer and Chemistry 1, 195 (1977).
  42. How do Enzymes Really Work, A. Warshel, Proceedings of the 5th American Peptide Symposium, ed. M. Goodman and J. Meienhofer, John Wiley & Sons pp. 574 (1977).

    43. 1978

  43. Pair-states in P-Perylene Crystal. A Theoretical Study, M.D. Cohen, R. Haberkorn, E. Huler, Z. Ludmer, M. E. Michel-Beyerle, D. Rabinovich, R. Sharon, A. Warshel and V. Yakhot, Chem. Phys. 27, 211 (1978).
  44. Extreme Conformational Flexibility of the Furanose Ring in DNA and RNA, M. Levitt and A. Warshel, J. Am. Chem. Soc. 100, 2607 (1978).
  45. Coupling of Charge Stabilization, Torsion and Bond Alternation in Light-Induced Reactions of Visual Pigments, A. Warshel and C. Deakyne, Chem. Phys. Lett. 55, 459 (1978).
  46. A Microscopic Model for Calculations of Chemical Processes in Aqueous Solutions, A. Warshel, Chem. Phys. Lett. 55, 454 (1978).
  47. Charge Stabilization Mechanism in the Visual and Purple Membrane Pigments, A. Warshel, Proc. Natl. Acad. Sci. USA 75, 2558 (1978).
  48. Energetics of Enzyme Catalysis, A. Warshel, Proc. Natl. Acad. Sci. USA 75, 5250 (1978).
  49. Resonance Raman Spectrum of Azulene, R. Liang, O. Schnepp and A. Warshel, Chem. Phys. 34, 17 (1978).
  50. On the Efficiency of Electron Transfer Reactions in Proteins, A. Warshel and R. Weiss in Frontiers of Biological Energetics, Vol. 1, ed. P.L. Dutton, J. Leigh and A. Scarpa, Academic Press, 1978.

    51. 1979

  51. On the Origin of the Red Shift of the Absorption Spectra of Aggregated Chlorophylls, A. Warshel, J. Am. Chem. Soc. 101, 774 (1979).
  52. Conversion of Light Energy to Electrostatic Energy in the Proton Pump of Halobacterium halobium, A. Warshel, Photochem. Photobiol. 30, 285 (1979).
  53. Kinetic and Spectroscopic Effects of Protein-Chromophore Electrostatic Interactions in Bacteriorhodopsin, A. Warshel and M. Ottolenghi, Photochem. Photobiol. 30, 291 (1979).
  54. Calculations of Chemical Processes in Solutions, A. Warshel, J. Phys. Chem. 83, 1640 (1979).
  55. A New View of the Dynamics of Singlet cis-trans Photoisomerization, R. M. Weiss and A. Warshel, J. Am. Chem. Soc. 101, 6131 (1979).

    56. 1980

  56. Electrostatic Interactions in Enzyme Catalysis, A. Warshel, R. Weiss and D. Greenberg in Molecular Structure and Dynamics, ed. M. Balaban, Balaban International Science Services, Philadelphia, 297 (1980).
  57. An Empirical Valence Bond Approach for Comparing Reactions in Solutions and in Enzymes, A. Warshel and R. M. Weiss, J. Am. Chem. Soc. 102, 6218 (1980).
  58. Role of the Chlorophyll Dimer in Bacterial Photosynthesis, A. Warshel, Proc. Natl. Acad. Sci. USA 77, 3105 (1980).
  59. Calculations of RR Spectra as a Tool for Studying Biological Molecules, A. Warshel and R. M. Weiss in Proceedings VIIth International Conference on Raman Spectroscopy, ed. W.F. Murphy, North Holland (1980).

    60. From 1981 to 1985

    1981

  60. Energetics of Heme-Protein Interactions in Hemoglobin, A. Warshel and R. M. Weiss, J. Am. Chem. Soc. 103, 446 (1981).
  61. Empirical Valence Bond Calculations of Enzyme Catalysis, A. Warshel and R. M. Weiss, Annals of the New York Academy of Sciences 367, 370 (1981)
  62. Calculations of Enzymic Reactions: Calculations of pKa, Proton Transfer Reactions, and General Acid Catalysis Reactions in Enzymes, A. Warshel, Biochemistry 20, 3167 (1981).
  63. Energetics of Light-Induced Charge Separation Across Membranes, A. Warshel, Israel J. of Chemistry 21, 341 (1981).
  64. Calculations of Ground- and Excited- State Potential Surfaces for Conjugated Heteroatomic Molecules, A. Warshel and A. Lappicirella, J. Am. Chem. Soc. 103, 4664 (1981).
  65. Electrostatic Control of the Efficiency of Light-Induced Electron Transfer Across Membranes, A. Warshel and D. W. Schlosser, Proc. Natl. Acad. Sci. USA 78, 5564 (1981).
  66. Electrostatic Basis of Structure-Function Correlation in Proteins, A. Warshel, Accts. Chem. Res. 14, 284 (1981).

    67. 1982

  67. Strain and Electrostatic Contributions to Cooperativity in Hemoglobin, A. Warshel and R. M. Weiss in Hemoglobin and Oxygen Binding, ed. Chien Ho, Elsevier-North Holland, N.Y. (1982).
  68. Optimal Protein Relaxation for Electron Transfer in Bacterial Photosynthesis, A. Warshel in Electron Transport and Oxygen Utilization, ed. Chien Ho, Elsevier-North Holland, N.Y., 111 (1982).
  69. Dynamics of Reactions in Polar Solvents. Semiclassical Trajectory Studies of Electron Transfer and Proton Transfer Reactions, A. Warshel, J. Phys. Chem. 86, 2218 (1982).
  70. Energy Storage and Reaction Pathways in the First Step of the Vision Process, A. Warshel and N. Barboy, J. Am. Chem. Soc. 104, 1469 (1982).
  71. Correlation of X-Ray Structures of Enzymes With Their Catalytic Activity; The Catalytic Reaction of Serine Proteases, A. Warshel, S. Russell and R. M. Weiss [Chemical Approaches to Understanding Enzyme Catalysis: Biomimetic Chemistry and Transition-State Analogs] Proceedings of the 26th OHOLO Conference, Israel, in Studies in Organic Chemistry, Vol. 10, eds. B. S. Green, Y. Ashani and D. Shipman, Elsevier, Amsterdam (1982).

    72. 1983

  72. Semiclassical Simulation of Vibronic Processes, A. Warshel, P. Stern and S. Mukamel in Time Resolved Vibrational Spectroscopy, ed. G. Atkinson, Academic Press, New York, 41 (1983).
  73. On the Action of Cytochrome c: Correlating Geometry Changes Upon Oxidation With Activation Energies of Electron Transfer, A. K. Churg, R. M. Weiss, A. Warshel and T. Takano, J. Phys. Chem. 87, 1683 (1983).
  74. Semiclassical Calculation of Electronic Spectra of Supercooled Anharmonic Molecules, A. Warshel, P. S. Stern and S. Mukamel, J. Chem. Phys. 78, 7498 (1983).
  75. Converting Structural Changes Upon Oxidation of Cytochrome c to Electrostatic Reorganization Energy, A. Warshel and A. K. Churg, J. Mol. Biol. 168, 693 (1983).

    76. 1984

  76. Dynamics of Enzymatic Reactions, A. Warshel, Proc. Natl. Acad. Sci. 81, 444 (1984).
  77. Simulating the Energetics and Dynamics of Enzymatic Reactions; A. Warshel in Specificity in Biological Interactions, Pontificiae Academiae Scientiarum Scripta Varia, 55, 60 (1984) Scanned PDF File.
  78. Macroscopic Models for Studies of Electrostatic Interactions in Proteins: Limitations and Applicability, A. Warshel, S. T. Russell and A. K. Churg, Proc. Natl. Acad. Sci. USA 81, 4785 (1984).
  79. Calculations of Electrostatic Interactions in Biological Systems and in Solutions, A. Warshel and S. T. Russell, Quart. Rev. Biophys. 17, 283 (1984).

    80. 1985

  80. Modeling the Activation Energy and Dynamics of Electron Transfer Reactions in Proteins, A.K. Churg and A. Warshel in Structure and Motion: Membranes, Nucleic Acids and Proteins, eds. E. Clementi, G. Corongiu, M. H. Sarma and R. H Sarma, Adenine Press, Guilderland, N.Y., 361 (1985).
  81. Calculations of Electrostatic Energies in Proteins; The Energetics of Ionized Groups in BPTI, S.T. Russell and A. Warshel, J. Mol. Biol. 185, 389 (1985).
  82. Quantized Semiclassical Trajectory Approach for Evaluation of Vibronic Transitions in Anharmonic Molecules, A. Warshel and J-K Hwang, J. Chem. Phys. 82, 1756 (1985) .
  83. Semiclassical Simulations of the Spectra of Anharmonic Molecules; Problems and Alternatives, J-K Hwang and A. Warshel, Chem. Phys. Lett. 115, 281 (1985).
  84. A Shortcut for Multidimensional Quantitization. The Average Partial Action Methods, J-K Hwang and A. Warshel, Chem. Phys. Lett. 118, 289 (1985).
  85. Calculations of Spectroscopic Properties of Bacterial Reaction Centers, W. W. Parson, A. Scherz and A. Warshel in Antennas and Reaction Centers of Photosynthetic Bacteria, ed. M. E. Michel-Beyerle, Springer-Verlag, Berlin, p. 122-130, 1985.
  86. Polarization Constraints in Molecular Dynamics Simulation of Aqueous Solutions: the Surface Constraint All Atom Solvent (SCAAS) Model, A. Warshel and G. King, Chem. Phys. Lett. 121, 124 (1985).
  87. Simulating Solvent and Dielectric Effects, A. Warshel and S.T. Russell in Molecular Dynamics and Protein Structure, ed. J. Herman, Polycrystal Book Service, Western Springs, Illinois, 23 (1985).

    88. From 1986 to 1990

    1986

  88. Control of Redox Potential of Cytochrome c and Microscopic Dielectric Effects in Proteins, A. K. Churg and A. Warshel, Biochemistry 25, 1675 (1986).
  89. Simulation of The Dynamics of Electron Transfer Reactions in Polar Solvents: Semiclassical Trajectories and Dispersed Polaron Approaches, A. Warshel and J-K Hwang, J. Chem. Phys. 84, 4938 (1986).
  90. Towards Computer Aided Site-Directed Mutagenesis of Enzymes, A. Warshel and F. Sussman, Proc. Natl. Acad. Sci. USA 83, 3806 (1986).
  91. Correlation Between Structure and Efficiency of light-Induced Proton Pumps, A. Warshel in Methods in Enzymology, 127, 578 (1986).
  92. Theoretical Correlation of Structure and Energetics in the Catalytic Reaction of Trypsin, A. Warshel and S. Russell, J. Am. Chem. Soc. 108, 6569 (1986).
  93. Free Energy of Charges in Solvated Proteins: Microscopic Calculations Using a Reversible Charging Process, A. Warshel, F. Sussman and G. King, Biochemistry 25 8368 (1986).
  94. Computer Simulation of Enzymatic Reactions, A. Warshel, S. Russell and F. Sussman, Israel J. Chem. 27, 217 (1986).

    95. 1987

  95. Microscopic Examination of Free Energy Relationships for Electron Transfer in Polar Solvents, J-K. Hwang and A. Warshel, J. Am. Chem. Soc. 109, 715 (1987).
  96. Spectroscopic Properties of Photosynthetic Reaction Centers. 1. Theory. A. Warshel and W. W. Parson, J. Am. Chem. Soc. 109, 6143 (1987).
  97. Spectroscopic Properties of Photosynthetic Reaction Centers. 2. Application of the Theory of Rhodopseudomonas Viridis, W. W. Parson and A. Warshel, J. Am. Chem. Soc. 109, 6152 (1987).
  98. Activation Free Energies of Enzymatic Reactions, Simulations and Experiments, A. Warshel in Structure, Dynamics and Functions of Biomolecules, ed. A. Ehrenberg, R. Rigler, A. Graslund and L. Nilsson Springer-Verlag p. 60-64 (1987).
  99. Calculations of Spectroscopic Properties and Electron Transfer Kinetics of Photosynthetic Bacterial Reaction Centers, W.W. Parson, S. Creighton, and A. Warshel in Primary Processes in Photobiology, ed. T Kobyashi, Springer-Verlag p. 43 (1987).
  100. Simulating the dynamics of Electron Transfer Reactions in Cytochrome c, A. Warshel in Protein Structure Molecular and Electronic Reactivity, ed. R. Austin, Springer-Verlag, 351 (1987).
  101. Semiquantitative Calculations of Catalytic Free Energies in Genetically Modified Enzymes, J. K. Hwang and A. Warshel, Biochemistry 26, 2669 (1987)
  102. What about Protein Polarity, A. Warshel, (News and Views) Nature 333, 15 (1987).
  103. Simulating Rate Constants of Enzymatic Reactions and a Rational Engineering of Enzymes, F. Sussman and A. Warshel in Three Dimensional Structures and Drug Action ed. Y. Iiaka & A. Itai, University of Tokyo Press, 96 (1987).

    104. 1988

  104. Simulating The Dynamics of the Primary Charge Separation Process in Bacterial Photosynthesis, S. Creighton, J-K Hwang, A. Warshel, W.W. Parson and J. Norris. Biochemistry 27, 774 (1988).
  105. Electron Transfer Pathways in The Primary Event of Bacterial Photosynthesis, A. Warshel, S. Creighton and W. W. Parson, J. Phys. Chem. 92, 2696 (1988).
  106. Simulation of Free Energy Relationships and Dynamics of SN2 Reactions in Aqueous Solutions, J-K Hwang, G. King, S. Creighton and A. Warshel. J. Am. Chem. Soc. 110, 5297 (1988).
  107. Effects of Solute-Solvent Coupling and Solvent Saturation on Solvation Dynamics of Charge Transfer Reactions. J-K Hwang, S. Creighton, G. King, D. Whitney, and A. Warshel, J. Chem. Phys. 89, 859 (1988).
  108. Simulating the Energetics and Dynamics of Enzymatic Reactions in Genetically Modified Enzymes, J-K Hwang, F. Sussman, and A. Warshel in Structure and Expression, edited by R. H Sarma and M. H. Sarma (Adenine Press, New York 1988),p.95.
  109. Why Ion Pair Reversal by Protein Engineering is Unlikely to Succeed, J-K. Hwang and A. Warshel, Nature 334, 270 (1988).
  110. Evaluation of Catalytic Free Energies in Genetically Modified proteins, A. Warshel, F. Sussman and J-K. Hwang, J. Mol. Biol. 201, 139 (1988).
  111. Spectroscopic Properties and Electron Transfer Dynamics of Reaction Centers, W. W. Parson, S. Creighton, A. Warshel and J. Norris in The Photosynthetic Bacterial Reaction Center, Structure and Dynamics, ed. J. Berton and A. Vermeglio. Plenuum Press, New York, 309 (1988).
  112. The Extended Ewald Method: A General Treatment of Long-Range Electrostatic Interactions in Microscopic Simulations, S. Kuwajima and A. Warshel,J. Chem. Phys. 89, 3751 (1988).

    113. 1989

  113. Microscopic Free Energy Calculations of Solvated Macromolecules as a Primary Structure-Function Correlator and the MOLARIS Program, A. Warshel and S. Creighton in Computer Simulation of Biomolecular Systems, W. F. van Gunsteren and P. K. Weiner, eds., ESCOM, Leiden, p. 120 (1989).
  114. How do Serine Proteases Really Work? A. Warshel, G. Naray-Szabo, F. Sussman and J-K. Hwang, Biochemistry 28, 3629 (1989).
  115. Energetics of Ion Permeation Through Membrane Channels. The Solvation of Na+ by Gramicidin A, J. Åqvist and A. Warshel, Biophysical J. 56 171 (1989).
  116. Calculations of Free Energy Profiles for the Staphylococcal Nuclease Catalyzed Reaction, J. Åqvist and A. Warshel, Biochemistry 28, 4680 (1989).
  117. Role of Arginine-38 in Regulation of the Cytochrome c Oxidation-Reduction Equilibrium, R.L. Cutler, A.M. Davies, S. Creighton, A. Warshel, G. R. Moore, M. Smith and A. G. Mauk, Biochemistry 28, 3188 (1989).
  118. Calculations of Charge-Transfer Transition Energies and Spectroscopic Properties of a Molecular Crystal: Methylbacteriopheophorbide a, W. W. Parson, S. Creighton and A. Warshel, J. Am. Chem. Soc. 111, 4277 (1989).
  119. Consistent Calculations of Electrostatic Free Energies in Membrane Channels. The Solvation of Na+ by the Granicidin Channel, J. Åqvist and A. Warshel, Comments Mol. Cell. Biophys. 6, 91 (1989).
  120. Enzymes Work by Solvation Substitution Rather than by Desolvation. A. Warshel, J. Åqvist and S. Creighton, Proc. Natl. Acad. Sci. USA 86, 5820 (1989).
  121. Microscopic Simulation of Quantum Dynamics and Nuclear Tunneling in Bacterial Reaction Centers. Z. T. Chu, A. Warshel and W. W. Parson, Photosynthesis Research, 22, 39 (1989).
  122. Microscopic Simulations of Chemical Reactions in Solutions and Protein Active Sites; Principles and Examples, A. Warshel, in The Enzyme Catalysis Process, ed. A. Cooper, J. Houben and L. C. Chien, NATO ASI Series, Plenum Press, p. 305 (1989).
  123. Electrostatic Correlation of Structure and Function in Proteins, A. Warshel and J. Åqvist, Nobel Symposium, Chemica Scripta, 29A, 75 (1989).
  124. Dispersed Polaron Simulations of Electron Transfer in Photosynthetic Reaction Centers, A. Warshel, Z. T. Chu and W. W. Parson, Science 246, 112 (1989).
  125. A Surface Constrained All-Atom Solvent Model for Effective Simulations of Polar Solutions, G. King and A. Warshel, J. Chem. Phys. 91, 3647 (1989).

    126. 1990

  126. Electrostatic Free Energy as the Fundamental Structure Function Correlation in Proteins. Some Perspectives from microscopic simulations of protein functions. A. Warshel, in Modeling of Molecular Structure and Properties, ed. J. L. Rivail, Studies in Physical and Theoretical Chemistry, Elsevier Science Publishers B. V. Amsterdam 21, 515 (1990).
  127. Incorporating Electric Polarizabilities in Water-Water Interaction Potentials, S. Kuwajima and A. Warshel, J. Phys. Chem. 94, 460 (1990).
  128. Free Energy Relationships in Metalloenzyme-Catalyzed Reactions. Calculations of the Effect of Metal Ion Substitutions in Staphylococcal Nuclease, J. Åqvist and A. Warshel, J. Am. Chem. Soc. 112, 2860 (1990).
  129. Quantum Corrections for Rate Constants of Diabatic and Adiabatic Reactions in Solutions, A. Warshel and Z. T. Chu, J. Chem. Phys. 93, 4003 (1990).
  130. Electrostatic Control of Charge Separation in Bacterial Photosynthesis, W.W. Parson, Z. T. Chu, and A. Warshel, Biochim. Biophys. Acta 1017, 251 (1990).
  131. Investigation of the Free Energy Functions for Electron Transfer Reactions, G. King and A. Warshel, J. Chem. Phys. 93, 8682 (1990).

    132. From 1991 to 1995

    1991

  132. Microscopic Simulations of Chemical Processes in Proteins and the Role of Electrostatic Free Energy, A. Warshel and J. Åqvist, in Theoretical Biochemistry and Molecular Biophysics, eds. D. L. Beveridge and R. Lavery (Adenine Press) 1991, volume 2, p. 257.
  133. Electrostatic Energy and Macromolecular Function. A. Warshel and J. Åqvist, Ann. Rev. Biophys. Biophys. Chem. 20, 267 (1991).
  134. Dipoles Localized at Helix Termini of Proteins Stabilize Charges. J. Åqvist, H. Luecke, F. A. Quiocho, and A. Warshel, Proc. Natl. Acad. Sci. 88, 2026 (1991).
  135. Role of Solvent Reorganization Energies in The Catalytic Activity of Enzymes. A. Yadav, R. M. Jackson, J. J. Holbrook and A. Warshel, J. Am. Chem. Soc. 113, 4800 (1991).
  136. Microscopic Calculations of Solvent Effects on Absorption Spectra of Conjugated Molecules. V. Luzhkov and A. Warshel, J. Am. Chem. Soc. 113, 4491 (1991).
  137. Computer Simulations of Electron Transfer Reactions in Solution and Photosynthetic Reaction Centers. A. Warshel, and W. W. Parson, Ann. Rev. Phys. Chem. 42, 279 (1991).
  138. Electrostatic Effects on the Speed and Directionality of Electron Transfer in Bacterial Reaction Centers: The Special Role of Tyrosine M-208. W. W. Parson, V. Nagarajan, D. Gaul, C. C. Schenck, Z.-T. Chu, and A. Warshel, in Reaction Centers of Photosynthetic Bacteria, ed. M.-E. Michel-Beyerle, Springer, Berlin (1991) p. 239.
  139. Microscopic Simulations of Macroscopic Dielectric Constants of Solvated Proteins. G. King, F. S. Lee, and A. Warshel, J. Chem. Phys. 95, 4366 (1991).
  140. Simulations of Quantum Mechanical Corrections for Rate Constants of Hydride-Transfer Reactions in Enzymes and Solutions. J.-K. Hwang, Z. T. Chu, A. Yadav, and A. Warshel, J. Phys. Chem. 95, 8445 (1991).
  141. The Dynamics of the Primary Event in Rhodopsins Revisited, A. Warshel, Z. T. Chu and J.-K. Hwang, Chem. Phys. 158, 303 (1991).

    142. 1992

  142. Calculations of Antibody-antigen Interactions: Microscopic and Semi-microscopic Evaluation of the Free Energies of Binding of Phosphorylcholine Analogs to McPC603, F. S. Lee, Z. T. Chu, M. B. Bolger, and A. Warshel, Protein Engineering 5, 215 (1992).
  143. Microscopic Models for Quantum Mechanical Calculations of Chemical Processes in Solutions: LD/AMPAC and SCAAS/AMPAC Calculations of Solvation Energies. V. Luzhkov and A. Warshel, J. Comp. Chem. 13, 199 (1992).
  144. Quantum-mechanical Calculations of Solvation Free Energies. A combined ab initio Pseudopotential Free-energy Perturbation Approach. N. Vaidehi, T. A. Wesolowski, and A. Warshel, J. Chem. Phys. 97, 4264 (1992).
  145. Computer Simulation of the Initial Proton Transfer Step in Human Carbonic Anhydrase I. J. Åqvist and A. Warshel, J. Mol. Biol. 224, 7 (1992).
  146. Computer Simulations of Enzymatic Reactions, A. Warshel, Current Opinion in Structural Biology 2, 230 (1992).
  147. A Local Reaction Field Method for Fast Evaluation of Long-range Electrostatic Interactions in Molecular Simulations, F. S. Lee and A. Warshel, J. Chem. Phys. 97, 3100 (1992).
  148. Computer Simulations of Enzymatic Reactions: Examination of Linear Free-energy Relationships and Quantum-mechanical Corrections in the Initial Proton-transfer Step of Carbonic Anhydrase, A. Warshel, J.-K. Hwang, J. Åqvist, Faraday Discuss. 93, 225,(1992).
  149. Effect of the Asn52 - Ile Mutation on the Redox Potent of Yeast Cytochrome C, R. Langen, G. D. Brayer, A.M. Berghuis, G. McLendon, F. Sherman and A. Warshel, J. Mol. Biol. 224, 589 (1992).
  150. Protein Control of Iron-Sulfur Cluster Redox Potentials, R. Langen, G. M. Jensen, U. Jacob, P. J. Stephens and A. Warshel, J. Biol. Chem. 267, No. 36, 25625 (1992).
  151. On the Mechanism of Guanosine Triphosphate Hydrolysis in ras p21 Proteins. R. Langen, T. Schweins and A. Warshel, Biochemistry 31, 8691 (1992).
  152. Simulations of Proton Transfer and Hydride Transfer Reactions in Proteins, A. Warshel, in Molecular Aspects of Biotechnology Computational Models and Theories, ed. J. Bertran, Kluwer Academic Publishers, Netherlands (1992).

    153. 1993

  153. Computer Simulation of the CO2/HCO-3 Interconversion Step in Human Carbonic Anhydrase I. J. Åqvist, M. Fothergill, A. Warshel, J. Am. Chem. Soc. 115, 631 (1993).
  154. Microscopic and Semimicroscopic Calculations of Electrostatic Energies in Proteins by the POLARIS and Enzymix Programs, F. S. Lee, Z. T. Chu, and A. Warshel, J. Comp. Chem. 14,161 (1993).
  155. Simulations of Electron Transfer in Bacterial Reaction Centers, W. W. Parson and A. Warshel, in The Photosynthetic Reaction Center, 2, ed. J. Norris and J. Deisenhofer Academic Press, Inc. p.23 (1993).
  156. Molecule Recognition in the Catalytic Action of Metallo-Enzymes, J. Åqvist, and A. Warshel, in Principles of Molecular Recognition, ed. Buckingham, A. Legon and S. Robert, Blackie Academic Professional (1993).
  157. Frozen Density Functional Approach for ab Initio Calculations of Solvated Molecules, T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993).
  158. Simulation of Enzyme Reactions Using Valence Bond Force Fields and Other Hybrid Quantum/Classical Approaches, J. Åqvist and A. Warshel, Chem. Rev. 93, 2523 (1993).
  159. A Quantized Classical Path Approach for Calculations of Quantum Mechanical Rate Constants, J.-K. Hwang and A. Warshel. J. Phys. Chem. 97, 10053 (1993).
  160. Chemical Shifts in Proteins: A Shielding Trajectory Analysis of the Fluorine Nuclear Magnetic Resonance Spectrum of the Escherichia coli Galactose Binding Protein Using a Multipole Shielding Polarizability-Local Reaction Field-Molecular Dynamics Approach, J. G. Pearson, E. Oldfield, F. S. Lee, A. Warshel, J. Am. Chem. Soc. 115, 16851 (1993).

    161. 1994

  161. On the Energetics of the Primary Electron-Transfer Process in Bacterial Reaction Centers, A. Warshel, Z. T. Chu, and W. W. Parson, J. Photochem. Photobiol. A: Chem. 82, 123 (1994).
  162. Theoretical Analyses of Electron-Transfer Reactions, W. W. Parson and A. Warshel, in Anoxygenic Photosynthetic Bacteria, ed. R. E. Blankenship, M. T. Madigan, and C. E. Bauer, Kluyer Academic Publishers 1994.
  163. Why Have Mutagenesis Studies Not Located the General Base in ras p21, T. Schweins, R. Langen and A. Warshel, Nature Structural Biology 1, 476 (1994).
  164. Effective Methods for Estimation of Binding Energies in Computer-Aided Drug Design, A. Warshel, H. Tao, M. Fothergill and Z-T. Chu, Israel J. Chem. 34, 253 (1994).
  165. Calculation of the Redox Potentials of Iron-Sulfur Proteins: the 2-/3- Couple of [Fe4S4*Cys4] Clusters in Peptococcus aerogenes Ferredoxin, Azotobacter vinelandii Ferredoxin I, and Chromatium vinosum High-Potential Iron Protein, G. M. Jensen, A. Warshel and P. J. Stephens, Biochemistry 33, 10911 (1994).
  166. Ab Initio Free Energy Perturbation Calculations of Solvation Free Energy Using the Frozen Density Functional Approach, T. Wesolowski and A. Warshel, J. Phys. Chem. 98, 5183 (1994).
  167. Linear Free Energy Relationships in Enzymes. Theoretical Analysis of the Reaction of Tyrosyl-tRNA Synthetase, A. Warshel, T. Schweins and M. Fothergill, J. Am. Chem. Soc. 116, 8437 (1994).
  168. Calculations of Solvation Free Energies in Chemistry and Biology, A. Warshel and Z. T. Chu, in ACS Symposium Series: Structure and Reactivity in Aqueous Solution: Characterization of Chemical and Biological Systems, ed. C. J. Cramer and D. G. Truhlar, 1994.

    169. 1995

  169. Linear Free Energy Relationships with Quantum Mechanical Corrections: Classical and Quantum Mechanical Rate Constants for Hydride Transfer Between NAD+ Analogues in Solutions, Y. Kong and A. Warshel, J. Am. Chem. Soc. 117, 6234 (1995).
  170. Substrate-assisted Catalysis as a Mechanism for GTP Hydrolysis of p21ras and Other GTP-binding Proteins, T. Schweins, M. Geyer, K. Scheffzek, A. Warshel, H. R. Kalbitzer and A. Wittinghofer, Struct. Biol. 2, 36 (1995).
  171. On Low-Barrier Hydrogen Bonds and Enzyme Catalysis, A. Warshel, A. Papazyan and P. A. Kollman, Science 269, 102 (1995).
  172. Structure-Energy Analysis of the Role of Metal Ions in Phosphodiester Bond Hydrolysis by DNA Polymerase I, M. Fothergill, M. F. Goodman, J. Petruska and A. Warshel, J. Am. Chem. Soc. 117, No.47, 11619 (1995).
  173. Ab Initio Calculations of Free Energy Barriers for Chemical Reactions in Solution, R. P. Muller and A. Warshel, J. Phys. Chem. 99, 17516 (1995).
  174. Calculations of Electrostatic Energies in Photosynthetic Reaction Centers, R. G. Alden, W. W. Parson, Z. T. Chu and A. Warshel, J. Am. Chem. Soc. 117, 12284 (1995).

    175. From 1996 to 2000

    1996

  175. Ab Initio Calculations of Free Energy Barriers for Chemical Reactions in Soution: Proton Transfer in [FHF]-, R. P. Muller and A. Warshel, Pacific Symposium for Biocomputing. L. Hunter and T. E. Klein, eds. World Scientific Press, Singapore (1996).
  176. Macroscopic and Microscopic Estimates of the Energetics of Charge Separation in Bacterial Reaction Centers, R. G. Alden, W. W. Parson, Z. T. Chu and A. Warshel, in Reaction Centers of Photosynthetic Bacteria, Structure and Dynamics, ed. M. E. Michel-Beyerly, Springer-Verlag, Berlin (1996).
  177. Electrostatic Control of GTP and GDP Binding in the Oncoprotein p21ras, I. Muegge, T. Schweins, R. Langen and A. Warshel, Structure 4, 475 (1996) .
  178. Calculations of the Electrostatic Free Energy Contributions to the Binding Free Energy of Sulfonamides to Carbonic Anhydrase, J. D. Madura, Y. Nakajima, R. M. Hamilton, A. Wierzbicki and A. Warshel, Struc. Chem. 7, 131 (1996).
  179. Energy Considerations Show that Low-Barrier Hydrogen Bonds Do Not Offer A Catalytic Advantage Over Ordinary Hydrogen Bonds, A. Warshel and A. Papazyan, Proc. Natl. Acad. Sci. 93, 13665 (1996) .
  180. Mechanistic Analysis of the Observed Linear Free Energy Relationships in p21ras and Related System, T. Schweins and A. Warshel, Biochemistry 35, 14232 (1996) .
  181. Linear Free Energy Relationships in the Intrinsic and GTPase Activating Protein-Stimulated Guanosine 5'-Triphosphate Hydrolysis of p21ras, T. Schweins, M. Geyer, H.R. Kalbitzer, A. Wittinghofer and A. Warshel, Biochemistry 35, 14225 (1996) .
  182. Protein Control of Redox Potentials of Iron-Sulfur Proteins, P. J. Stephens, D. R. Jollie and A. Warshel, Chem. Rev. 96, 2491 (1996) .
  183. How Important Are Quantum Mechanical Nuclear Motions in Enzyme Catalysis? J.-K. Hwang and A. Warshel, J. Am. Chem. Soc. 118, 11745 (1996) .
  184. Orientation of the OH Dipole of Tyrosine (M)210 and Its Effect on Electrostatic Energies in Photosynthetic Bacterial Reaction Centers, R. G. Alden, W. W. Parson, Z. T. Chu and A. Warshel, J. Phys. Chem. 100, 16761-16770 (1996) .
  185. Ab Initio Frozen Density Functional Calculations of Proton Transfer Reactions in Solution, T. Wesolowski, R. P. Muller and A. Warshel, J. Phys. Chem. 100, 15444 (1996) .

    186. 1997

  186. Calculations of Chemical Processes in Solution by Density Functional and Other Quantum Mechanical Techniques, R. P. Muller, T. Wesolowski and A. Warshel, in Density Functional Methods: Applications in Chemistry and Materials Science, ed. M. Springborg, John Wiley and Sons: p.189-206 (1997).
  187. Two-Dimensional Free Energy Surfaces for Primary Electron Transfer in a Photosynthetic Reaction Center, A. Warshel, Z. T. Chu and W. W. Parson, Chem. Phys. Lett. 265, 293-296 (1997).
  188. Microscopic and Semimacroscopic Redox Calculations: What Can and Cannot be Learned from Continuum Models, A. Warshel, A. Papazyan and I. Muegge, Int. J. Bioinorganic Chem. 2, 143-152 (1997) .
  189. Electrostatic Basis of Enzyme Catalysis, G. Naray-Szabo, M. Fuxreiter and A. Warshel, in Computational Approaches to Biochemical Reactivity, eds. A. Warshel and G. Naray-Szabo, Kluwer Academic Publishers (1997).
  190. Consistent Calculations of pKa's of Ionizable Residues in Proteins: Semi-Microscopic and Macroscopic Approaches, Y. Y. Sham, Z. T. Chu and A. Warshel, J. Phys. Chem. B 101, 4458-4472 (1997).
  191. A Fundamental Assumption About OH- Attack in Phosphate Hydrolysis Is Not Fully Justified, J. Fl-rian and A. Warshel, J. Am. Chem. Soc. 119, 5473-5474 (1997) .
  192. Langevin Dipoles Model for ab Initio Calculations of Chemical Processes in Solution: Parameterization and Application to Hydration Free Energies of Neutral and Ionic Solutes and Conformational Analysis in Aqueous Solution, J. Florián and A. Warshel, J. Phys. Chem. 101, 5583-5595 (1997).
  193. On the Relationship Between the Dispersed Polaron and Spin-Boson Models, J.-K. Hwang and A. Warshel, Chem. Phys. Lett. 227, 223-225 (1997) .
  194. The Reorganization Energy of Cytochrome c Revisited, I. Muegge, P. X. Qi, J. Wand, Z. T. Chu and A. Warshel, J. Phys. Chem. B 101, 825-836 (1997) .
  195. Computer Simulations of the Action of Metalloenzymes, A. Warshel in Molecular Modeling and Dynamics of Bioinorganic Systems, eds. L. Banci and P. Comba, NATO: ASI Series, Kluwer Academic Publishers: p. 343-359 (1997).
  196. A Stringent Test of the Cavity Concept in Continuum Dielectrics, A. Papazyan and A. Warshel, J. Chem. Phys. 107, 7975 (1997) .
  197. Semiempirical and Ab Initio Modeling of Chemical Processes: From Aqueous Solution to Enzymes, R. P. Muller, J. Florián, A. Warshel in Biomolecular Structure and Dynamics, eds. G. Vergoten and T. Theophanides, NATO: ASI Series, Kluwer Academic Press: p. 47-77 (1997).
  198. Oscillations of the Energy Gap for the Initital Electron-Transfer Step in Bacterial Reaction Centers, W. W. Parson, Z. T. Chu and A. Warshel, Photosyn. Res. (1997).
  199. Continuum and Dipole-Lattice Models of Solvation, A. Papazyan and A. Warshel, J. Phys. Chem. B 101, 11254-11264 (1997) .
  200. A Fast Estimate of Electrostatic Group Contributions to the Free Energy of Protein-Inhibitor Binding, I. Muegge, H. Tao and A. Warshel, Prot. Engineering 10, 1363-1372 (1997) .

    201. 1998

  201. Origin of the Catalytic Power of Acetylcholinesterase: Computer Simulation Studies, M. Fuxreiter and A. Warshel, J. Am. Chem. Soc. 120, 183-194 (1998) .
  202. Electrostatic Contributions to Protein-Protein Binding Affinities: Application to Rap/Raf Interaction, I. Muegge, T. Schweins and A. Warshel, Prot. Struct. Funct. Genetics 30, 407-423 (1998) .
  203. Phosphate Ester Hydrolysis in Aqueous Solution: Associative Versus Dissociative Mechanisms, J. Fl-rian and A. Warshel, J. Phys. Chem. B 102, 719-734 (1998) .
  204. Hybrid ab initio Quantum Mechanics/Molecular Mechanics Calculations of Free Energy Surfaces for Enzymatic Reactions: The Nucleophilic Attack in Subtilisin, J. Bentzien, R. P. Muller, J. Florián and A. Warshel, J. Phys. Chem B 102, 2293-2301 (1998) .
  205. Reorganization Energy of the Initial Electron-Transfer Step in Photosynthetic Bacterial Reaction Centers, W. W. Parson, Z. T. Chu, and A. Warshel, Biophys. J. 74, 182-191 (1998) .
  206. Electrostatic Effects in Macromolecules: Fundamental Concepts and Practical Modeling, A. Warshel and A. Papazyan, Curr. Opin. in Struct. Biol. 8, 218-221 (1998) .
  207. The Effect of Protein Relaxation on Charge-Charge Interactions and Dielectric Constants of Proteins, Y. Y. Sham, I. Muegge and A. Warshel, Biophys. J. 74, 1744-1753 (1998) .
  208. Computer Simulations of Enzyme Catalysis. Finding Out What Has Been Optimized by Evolution, A. Warshel and J. Florián, Proc. Natl. Acad. Sci. USA 95, 5950-5955 (1998) .
  209. Quantum Mechanical - Molecular Mechanical Approaches for Studying Chemical Reactions in Proteins and Solution, J. Bentzien, J. Florián, T.M. Glennon and A. Warshel in: Combined Quantum Mechanical & Molecular Mechanical Methods, ACS Symposium Series, 712, J. Gao and M.A. Thompson, Eds., pp. 16-34 (1998).
  210. Conformational Flexibility of Phosphates, Phosphonate and Phosphorothiate Methyl Esters in Aqueous Solution, J. Florián and M. Strajbl and A. Warshel, J. Am. Chem. Soc., 120, 7959-7966 (1998) .
  211. On the Reactivity of Phosphate Monoester Dianions in Aqueous Solution: Bronsted Linear Free-Energy Relationships Do Not Have an Unique Mechanistic Interpretation, J. Florián, J. Åqvist and A. Warshel, J. Am. Chem. Soc., 120, 11524-11525 (1998) .
  212. Electrostatic Origin of the Catalytic Power of Enzymes and the Role of Preorganized Active Sites, A. Warshel, Mini Review, J. Biol. Chem., 273, 27035-27038 (1998) .
  213. Energetics of the Catalytic Reaction of Ribonuclease A: A Computational Study of Alternative Mechanisms, T.M. Glennon and A. Warshel, J. Am. Chem. Soc., 120, 10234-10247 (1998) .
  214. Energetics of Cation Radical Formation at the Proximal Active Site Tryptophan of Cytochrome c Peroxidase and Ascorbate Peroxidase, G.M. Jensen, S.W. Bunte, A. Warshel and D.B. Goodin, J. Phys. Chem. B, 102, 8221-8228 (1998) .
  215. The Surface Constraint All Atom Model Provides Size Independent Results in Calculations of Hydration Free Energies, Y.Y. Sham and A. Warshel, J. Chem. Phys., 109, 7940 (1998) .
  216. Free Energy Functions for Charge Separation in Wild-type and Mutant Bacterial Reaction Centers, W.W. Parson, Z.T. Chu, A. Warshel, in Photosynthesis: Mechanism and Effects. G. Garab Ed. (Kluwer Acad. Publ., Dordrecht) 2, 703-706 (1998).
  217. Effect of Solvent Discreteness on Solvation, A. Papazyan and A. Warshel, J. Phys. Chem. B, 102, 5348-5357 (1998) .

    218. 1999

  218. Thermodynamic Parameters for Stacking and Hydrogen Bonding of Nucleic Acid Bases in Aqueous Solution. Ab Initio/Langevin Dipoles Study, J. Florián, J. Sponer and A. Warshel, J. Phys. Chem. B, 103, 884-892 (1999) .
  219. Mechanistic Alternatives in Phosphate Monoester Hydrolysis: What Conclusions Can be Drawn from Available Experimental Data? J. Åqvist, K. Kolmodin, J. Florián and A. Warshel, Chemistry & Biology, 6, R71-R80 (1999).
  220. Catalytic Hydrolysis of Adenosine 2',3'-Cyclic Monophosphate by CuII Terpyridine, L.A. Jenkins, J.K. Bashkin, J.D. Pennock, J. Florián and A. Warshel, Inorg. Chem., 38, 3215-3222 (1999) .
  221. Role of Active Site Residues in the Glycosylase Step of T4 Endonuclease V. Computer Simulation Studies on Ionization States, M. Fuxreiter, A. Warshel and R. Osman, Biochemistry, 38, 9577-9589 (1999) .
  222. Simulating Proton Translocations in Proteins: Probing Proton Transfer Pathways in the Rhodobacter sphaeroides Reaction Center, Y.Y. Sham, I. Muegge and A. Warshel, Proteins: Structure, Function and Genetics, 36, 484-500 (1999) .
  223. Calculations of Hydration Entropies of Hydrophobic, Polar, and Ionic Solutes in the Framework of the Lnagevin Dipoles Solvation Model, J. Florián and A. Warshel, J. Phys. Chem. B, 103, 10282-10288 (1999) .
  224. Energetics and Dynamics of Transition States of Reactions in Enzymes and Solutions, A. Warshel and J. Bentzien, in "Transition State Modeling for Catlysis", ed. D.G. Truhlar and K. Morokuma, ACS Symposium Series, 725, pp. 489-499 (1999).
  225. Quantum Catalysis: The Modeling of Catalytic Transition States, M.B. Hall, P. Margl, G. Naray-Szabo, V.L. Schramm, D.G. Truhlar, R.A. van Santen, A. Warshel and J.L. Whitten, in "Transition State Modeling for Catalysis", ed. D.G. Truhlar and K. Horokuma, ACS Symposium Series, 721, pp. 2-17 (1999).
  226. Using Simplified Protein Representation as a Reference Potential for All-Atom Calculations of Folding Free Energy, Z.Z. Fan, J.-K. Hwang and A. Warshel, Theor. Chem. Acc. 103, 77 (1999) .
  227. Quantum-Chemical Insights into Mechanisms of the Nonenzymatic Hydrolysis of Phosphate Monoesters, J. Florián and A. Warshel, Phosphorus, Sulfur and Silicon, 144-146, 525-528 (1999)
  228. Microscopic Based Density Matrix Treatments of Electron-Transfer Reactions in Condensed Phases, C.F. Jen and A. Warshel, J. Phys. Chem. A 103, 11378-11386 (1999) .
  229. Computer Simulation of Biological Molecules, A. Warshel, Encyclopedia of Molecular Biology, T.E. Creighton, John Wiley & Sons, Inc., pp. 555 (1999).
  230. Free Energy Calculations, A. Warshel, Encyclopedia of Molecular Biology, T.E. Creighton, John Wiley & Sons, Inc., pp. 939 (1999).
  231. Molecular Dynamics, A. Warshel, Encyclopedia of Molecular Biology, T.E. Creighton, John Wiley & Sons, Inc., pp. 1526 (1999).
  232. Potential Functions (Force Fields), A. Warshel, Encyclopedia of Molecular Biology, T.E. Creighton, John Wiley & Sons, Inc., pp. 1937 (1999).
  233. Monte Carlo Calculations, A. Warshel, Encyclopedia of Molecular Biology, T.E. Creighton, John Wiley & Sons, Inc., pp. 1537 (1999).
  234. Neural Networks and Genetic Algorithms, A. Warshel, Encyclopedia of Molecular Biology, T.E. Creighton, John Wiley & Sons, Inc., pp. 1589 (1999)
  235. Molecular Dynamics, A. Warshel, Encyclopedia of Molecular Biology, T.E. Creighton, John Wiley & Sons, Inc., pp. 1527 (1999).

    236. 2000

  236. Perspective on "The Energetics of Enzymatic Reactions", A. Warshel, Theor. Chem. Acc. 103, 337 (2000).
  237. What is the Relationship Between Dynamical Effects and Biological Functions? A. Warshel, Dahlem Workshop Report (2000).
  238. Ab Initio/LD Studies of Chemical Reactios in Solution: Reference Free-Energy Surfaces for Acylation Reactions Occurring in Serine and Cysteine Proteases, M. Strajbl, J. Florián and A. Warshel, Int. J. of Quantum Chem. 77, 44-53 (2000).
  239. Examining Methods for Calculations of Binding Free Energies: LRA, LIE, PDLD-LRA and PDLD/S-LRA Calculations of Ligands Binding to an HIV Protease, Y.Y. Sham, Z.T. Chu, H. Tao and A. Warshel, PROTEINS: Structure, Function, Genetics, 2000, 39, 393-407.
  240. Effective Way of Modeling Chemical Catalysis: An Empirical Valence Bond Picture of the Role of Solvent and Catalyst in Alkylation Reactions, J. Villà, J. Bentzien, A. González-Lafont, J.M. Lluch, J. Bertran and A. Warshel, J. Comp. Chem., 21, 607-625 (2000).
  241. Calculations of Activation Entropies of Chemical Reactions in Solution, M. Strajbl, Y. Y. Sham, J. Villà, Z. -T. Chu and A. Warshel, J. Phys. Chem. B, 2000, 104, 4578-4584.
  242. Computer Simulation Studies of the Catalytic Mechanism of Human Aldose Reductase, Peter Várnai and Arieh Warshel, J. Am. Chem. Soc., 2000, 122, 3849-3860.
  243. How Does GAP Catalyze the GTPase Reaction of Ras?: A Computer Simulation Study, Timothy M. Glennon, Jordi Villà, and Arieh Warshel Biochemistry, 2000, 39, 9641-9651
  244. Remarkable Rate Enhancement of orotidine 5'-monophosphate Decarboxylase is due to Transition State Stabilization Rather than to Ground State Destabilization, Arieh Warshel, Marek Strajbl, Jordi Villà, and Jan Florián Biochemistry, 2000, 39, 14728-14738
  245. How Important are Entropic Contributions to Enzyme Catalysis, Jordi Villà, Marek Strajbl, Timothy M. Glennon, Yuk Y. Sham, Z. -T. Chu and Arieh Warshel Proc. Natl. Acad. Sci. USA, 2000, 97, 11899-11904.
  246. Q-Chem 2.0: A High-performance Ab Initio Electronic Structure Program Package, J. Kong, C. A. White, A. I. Krylov, D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, S. R. Gwaltney, T. R. Adams, C. Ochsenfeld, A. T. B. Gilbert, G. S. Kedziora, V. A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N. A. Besley, P. E. Maslen, J. P. Dombroski, H. Daschel, W. Zhang, P. P. Korambath, J. Baker, E. F. C. Byrd, T. V. Voorhis, M. Oumi, S. Hirata, C.-P. Hsu, N. Ishikawa, J. Folrián, A. Warshel, B. G. Johnson, P. M. W. Gill, M. Head-Gordon, J. A. Pople J. Comput. Chem., 2000, 21, 1532-1548
  247. Ab initio Evaluation of the Potential Surface for General Base Catalyzed Methanolysis of Formamide: A Reference Solution Reaction for Studies of Serine Proteases, M. Strajbl, J. Florián and A. Warshel, J. Am. Chem. Soc., 2000, 122, 5354-5366
  248. Free-Energy Perturbation Calculations of DNA Destabilization by Base Substitutions: The Effect of Neutral Guanine-Thymine, Adenine-Cytosine and Adenine-Difluorotoluene Mismatches, J. Florián, M. F. Goodman and A. Warshel, J. Phys. Chem. B, 2000, 104, 10092-10099

    249. From 2001 to 2005

    2001

  249. Circe Effect versus Enzyme Preorganization: What Can Be Learned from the Strucure of the Most Proficient Enzyme, Arieh Warshel, Jan Florián, M. Strajbl, and J. Villà ChemBioChem, 2001, 2, 109-111
  250. Dynamics of Biochemical and Biophysical Reactions: Insight from Computer Simulations, A. Warshel and W.W. Parson, Quart. Rev. Biophys. 34, 563-679 (2001).
  251. Ab Initio Evaluation of the Free Energy Surfaces for the General Base/Aid Catalyzed Thiolysis of Formamide and the Hydrolysis of Methyl Thioformate: A Reference Solution Reaction for Studies of Cysteine Proteases, M. Strajbl, J. Florian, A. Warshel, J. Phys. Chem. B 105, 4471-4484 (2001).
  252. Modeling and Analyzing Biocatalysis, J. Villà and A. Warshel, Encyclopedia of Catalysis, (In Press).
  253. What are the Dielectric "Constants" of Proteins and How to Validate Electrostatic Models?, C.N. Schutz and A. Warshel, PROTEINS: Structure, Function and Genetics, 2001, 44, 400-417
  254. Energetics and Dynamics of Enzymatic Reactions, Jordi Villa and Arieh Warshel, J. Villà and A. Warshel, J. Phys. Chem. B 105, 7887-7907 (2001).
  255. Nature of the Surface Crossing Process in Bacteriorhodopsin: Computer Simulations of the Quantum Dynamics of the Primary Photochemical Event, A. Warshel and Z. T. Chu, J. Phys. Chem. B 105, 9857-9871 (2001).

    256. 2002

  256. Simulations of Ion Current Realistic Models of Ion Channels: The KcsA Potassium Channel, A. Burykin, C. N. Schutz, J. Villà and A. Warshel, PROTEINS: Structure, Function and Genetics, 2002, 47, 265-280
  257. Molecular Dynamics Simulations of Biological Reactions, A. Warshel, Acc. Chem. Res., 2002, 35, 385-395
  258. Theoretical Investigation of the Binding Free Energies and Key Substrate-Recognition Components of the Replication Fidelity of Human DNA Polymerase /3- Fidelity, J. Florian, M. Goodman, and A. Warshel, J. Phys. Chem. B 106, 5739-5753 (2002).
  259. How Much Do Enzymes Really Gain by Restraining Their Reacting Fragments?, A. Shurki, M. Strajbl, J. Villà, and A. Warshel, J. Am. Chem. Soc., 2002, 124, 4097-4107
  260. Modeling and Analyzing Biocatalysis, J. Villa and A. Warshel, Encyclopedia of Catalysis, Wiley (2002)
  261. Molecular Dynamics Free Energy Simulations of the Binding Contribution to the Fidelity of DNA Polymerase T7, J. Florian, A. Warshel, and M Goodman, J . Phys . Chem. B 106,5754-5760 (2002).
  262. Ab-initio QM/MM Simulation with Proper Sampling: “First Principle” Calculations of the Free Energy of the Auto-dissociation of Water in Aqueous Solution, M. Strajbl, G. Hong, and A. Warshel, J. Phys. Chem B, 106,13333-13343 (2002).

    263. 2003

  263. Computer Simulations of Enzyme Catalysis: Methods, Progress and Insights, A. Warshel, Ann. Rev. of Biophysics and Biomolecular Structure, 32, 425-443 (2003).
  264. Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin, M.H. Olsson ,G. Hong and A. Warshel, J. Am. Chem. Soc., 125, 5025-5039 (2003).
  265. On the Generation of Catalytic Antibodies by Transition State Analogues, M. Barbany, H. Gutierrez-de-Teran, F. Sanz, J. Villa and A. Warshel, ChemBiochem, 4, 277-285 (2003).
  266. Computer Simulation Studies of the Fidelity of DNA Polymerases, J. Florian, M. Goodman, and A. Warshel, Biopolymers, 68, 286-299 (2003).
  267. Structure/Function Correlations of Enzymes using MM, QM/MM and Related Approaches; Methods, Concepts, Pitfalls and Current Progress, A. Shurki and A. Warshel., Adv. Protein Chem., 66,249-313 (2003).
  268. Computer simulation of the chemical catalysis of DNA polymerases: Discriminating between alternative nucleotide insertion mechanisms for T7 DNA polymerase,J.,Florian, M.F. Goodman and A.Warshel ,J. Am. Chem. Soc., 125, 8163-8177 (2003).
  269. Apparent NAC Effect in Chorismate Mutase Reflects Electrostatic Transition State Stabilization, M. Strajbl, A. Shurki, M. Kato and A. Warshel, JACS, 125, 10228-10237 (2003).
  270. Comment on “Effect of Active Site Mutation Phe93Trp in the Horse Liver Alcohol Dehydrogenase Enzyme on Catalysis: A Molecular Dynamics Study”A. Warshel and J. Vill?-Freixa, J.Phys. Chem. B ,107,12370-12371 ( 2003).
  271. Exploring the origin of the ion selectivity of the KcsA potassium channel, A. Burykin , M. Kato and A. Warshel, PROTEINS: Struct. Funct. Genet., 52, 412-426 (2003).
  272. What really prevents proton transport through aquaporin? Charge self-energy vs. proton wire proposals, Burykin, A. and A. Warshel, Biophys. J., 85, 3696-3706 (2003).
  273. Converting conformational changes to electrostatic energy in molecular motors: The energetics of ATP synthase ,M. Strajbl, A. Shurki and A. Warshel, Proc. Natl. Acad. Sci. USA., 100,14834-14839 ( 2003).

    274. 2004

  274. A Density Matrix Model of Photosynthetic Electron Transfer with Microscopically Based Estimated Vibrational Relaxation Times., W.W. Parson and A. Warshel, Chem. Phys. 296, 201-216 (2004).
  275. Analyzing Linear Free Energy Relationship for proton translocations in Enzymes; Carbonic Anhydrase Revisited,C. N. Schutz and A. Warshel, J Phys. Chem B (ASAP)
  276. Electrostatics of Proteins: Principles, Models and Applications, S. Braun-Sand and A. Warshel, in Protein Folding Handbook. Eds. T. Kiefhaber (in press).
  277. Electrostatic Basis for Bioenergetics. Shurki, M. Strajbl, C. N. Schutz and A. Warshel . Methods in Enzymology, 380, 52 (2004).
  278. Why does the Ras Switch “Break” By Oncogenic Mutations?A. Shurki, A. Warshel, PROTEINS: Structure, Function and Genetics ,55,1-10 (2004).
  279. Simulations of the Large Kinetic Isotope Effect and the Temperature Dependence of the Hydrogen Atom Transfer in Lipoxygenase, Olsson, M. H. M., Siegbahn, P. E. M. and A. Warshel, J. Am. Chem. Soc., 126, 2820-2828 (2004).
  280. Solute Solvent Dynamics and Energetics in Enzyme Catalysis: The SN2 Reaction of Dehalogenase as a General Benchmark, Olsson, M. H. M. and A. Warshel, J. Am. Chem. Soc., 126, 15167-15179 (2004).
  281. Analyzing Free Energy Relationships for Proton Translocations in Enzymes: Carbonic Anhydrase Revisited, Schutz, C. N. and A. Warshel, J. Phys. Chem. B., 108, 2066-2075 (2004).
  282. On the Origin of the Electrostatic Barrier for Proton Transport in Aquaporin, Burykin, A. and A. Warshel, FEBS Letters, 570, 41-46 (2004).
  283. Dependence of Photosynthetic Electron-Transfer Kinetics on Temperature and Energy in a Density-Matrix Model, Parson, W. W. and A. Warshel,J. Phys. Chem. B, 108, 10474-10483 (2004).
  284. Simulating Large Nuclear Quantum Mechanical Corrections in Hydrogen Atom Transfer Reactions in Metalloenzymes, Olsson, M. H. M., Siegbahn, P. E. M. and A. Warshel, J. Biol. Inorg. Chem., 9, 96-99 (2004).
  285. The Empirical Valence Bond, Warshel, A. and J. Florian, The Encyclopedia of Computational Chemistry (2004).

    2005

  286. Inverting the Selectivity of Aquaporin 6: Gating versus Direct Electrostatic Interaction, A. Warshel, Proc. Natl. Acad. Sci. USA, 102, 1812-1813 (2005).
  287. Electrostatics of Proteins: Principles, Models and Principles, Braun-Sand, S. and A. Warshel, in Protein Folding Handbook, Part I (Edited by: Buchner, J. and T. Kiefhaber) Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim (2005)
  288. Simulating Redox Coupled Proton Transfer in Cytochrome C Oxidase; Looking for the Proton Bottleneck, Olsson M. H. M., Sharma P. K. and A. Warshel, FEBS Letters, 579, 2026-2034 (2005)
  289. Realistic Simulations of Proton Transport along the Gramicidin Channel: Demonstrating the Importance of Solvation Effects, Braun-Sand, S., Burykin, A., Chu, Z. T. and A. Warshel, J. Phys. Chem. B., 109, 583-592 (2005).
  290. On Possible Pitfalls in ab Initio Quantum Mechanics/Molecular Mechanics Minimization Approaches for Studies of Enzymatic Reactions, Klahn, M., Braun-Sand, S., Rosta, E, and A. Warshel, J. Phys. Chem. B, 109, 15645-15650 (2005)
  291. What Are the Roles of Substrate-Assisted Catalysis and Proximity Effects in Peptide bond Formation by the Ribosome? P. K. Sharma, Y. Xiang, M. Kato, and A. Warshel, Biochemistry, 44, 11307-11314 (2005).
  292. Computer simulations of protein functions: Searching for the molecular origin of the replication fidelity of DNA polymerases, J. Florián, M. F. Goodman, and A. Warshel, Proc. Natl. Acad. Sci. USA, 102, 6819-6824 (2005).
  293. Through the Channel and around the Channel: Validating and Comparing Microscopic Approaches for the Evaluation of Free Energy Profiles for Ion Penetration through Ion Channels, M. Kato and A. Warshel, J. Phys. Chem. B (2005), 109, 19516-19522.
  294. Computer Modeling of Enzyme Catalysis and its Relationship to Concepts in Physical Organic Chemistry, S. Braun-Sand, M. H. M. Olsson, and A. Warshel, in Advances in Physical Organic Chemistry (Editor: J. P. Richard), 40, 201.

    295. 2006 Onwards

    2006

  295. Towards Accurate ab-initio QM/MM Calculations of Free-Energy Profiles by Enzymatic Reactions, E. Rosta, M. Klahn, and A. Warshel, J. Phys. Chem. B, 110, 2934-2941 (2006).
  296. Dynamical Contributions to Enzyme Catalysis: Critical Tests of A Popular Hypothesis, M. H. M. Olsson, W.W. Parson, and A. Warshel, Chem. Rev., 105, 1737-1756.
  297. The Barrier for Proton Tranport in Aquaporins as a Challenge for Electrostatic Models: The Role of Protein Relaxation in Mutational Calculations, M. Kato, A. Pisliakov, and A. Warshel, Proteins: Funct. Genet. Bioinf. 64, 829-844 (2006).
  298. Challenges and Progresses in Calculations of Binding Free Energies: What Does it Take to Quantify Electrostatic Contributions to Protein Ligand Interactions, M. Kato, S. Braun-Sand and A. Warshel, Journal, Vol, Year, Pages.
  299. Monte Carlo Simulations of Proton Pumps; On the Working Principles of the Biological Valve that Controls Proton Pumping in Cytochrome C Oxidase, M. H. M. Olsson and A. Warshel, Proc. Natl. Acad. Sci. USA, 103, 6500-6505 (2006).
  300. Simulating the Effect of DNA Polymerase Mutations on Transition State Energetics and Fidelity: Evaluating Amino Acid Group Contribution and Allosteric Coupling for Ionized Residues in Human Pol b, Y. Xiang, P. Oelschlaeger, J. Florian, M. F. Goodman, and A. Warshel, Biochemistry, 45, 7036-7048.
  301. Using a Charging Coordinate in Studies of Ionization Induced Partial Unfolding, M. Kato, and A. Warshel, J. Phys. Chem. B, 110, 11566-11570.
  302. Electrostatic Basis of Enzyme Catalysis, A. Warshel, P. K. Sharma, M. Kato, Y. Xiang, H. Liu, and M. H. M. Olsson, Chem.Rev., 106, 3210-3235 (2006).
  303. Using the Constrained DFT Approach in Generating Diabatic Surfaces and Off Diagonal Empirical Valence Bond Terms for Modeling Reactions in Condensed Phases, G. Hong, E. Rosta, and A. Warshel, J. Phys. Chem. B.,110 (39), 19570 -19574.
  304. Modeling Electrostatic Effects in Proteins, A. Warshel, P. K. Sharma, M. Kato, and W.W. Parson, Biochim. Biophys. Acta, 1764 (11), 1647-1676.
  305. On the Mechanism of Hydrolysis of Phosphate Monoester Dianions in Solution and Proteins, M. Klähn, E. Rosta and A.Warshel. J. Am. Chem. Soc., 128 (47), 15310-15323.
  306. Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems, M.H.M Olsson, J. Mavri, and A. Warshel, Philos Trans R Soc Lond B Biol Sci., 361(1472), 1417.1432.
  307. Membranes Assembled from Narrow Carbon Nanotubes Block Proton Transport and Can Form Effective Nano Filtration Devices, A. Burykin and A. Warshel, J. Comput. Theor. Nanosci., 3, 237-242.

    308. 2007

  308. DNA polymerase b catalytic efficiency mirrors the Asn279-dCTP H-bonding strength, V. Martínek , U. Bren , M.F. Goodman, A.Warshel and J. Florián , FEBS Lett., 581 (4),775-780.
  309. Modifying the b,g Leaving-Group Bridging Oxygen Alters Nucleotide Incorporation Efficiency, Fidelity, and the Catalytic Mechanism of DNA Polymerase b, C. A. Sucato, T. G. Upton, B. A. Kashemirov, V. K. Batra, V. Martínek, Y. Xiang, W. A. Beard, L. C. Pedersen, S. H. Wilson, C. E. McKenna, J. Florian, A. Warshel and M. F. Goodman, Biochemistry, 46 (2), 461-471.
  310. Electrostatic Contributions to Binding of Transition State Analogues Can Be Very Different from the Corresponding Contributions to Catalysis: Phenolates Binding to the Oxyanion Hole of Ketosteroid Isomerase, A. Warshel, P. K. Sharma, Z. T. Chu and J. Aqvist, Biochemistry, 46 (6),1466-1476.
  311. Magnesium-cationic Dummy Atom Molecules Enhance Representation of DNA Polymerase b in Molecular Dynamics Simulations: Improved Accuracy in Studies of Structural Features and Mutational Effects, P. Oelschlaeger, M. Klahn, W. A. Beard, S. H. Wilson and A. Warshel, J. Mol. Biol. 366 (2),687-701.
  312. Origin of the temperature dependence of isotope effects in enzymatic reactions: The case of dihydrofolate reductase, H. Liu and A. Warshel, J. Phys. Chem B, 111 (27),7852-7861.
  313. A New Paradigm for Electrostatic Catalysis of Radical Reactions in Vitamin B12 Enzymes, P.K. Sharma, Z.T. Chu, M.H.M. Olsson and A. Warshel, Proc. Natl. Acad. Sci. USA, 104 (23), 9661-9666.
  314. Electrostatic contributions to protein stability and folding energy, M. Roca, B. Messer and A. Warshel, FEBS Lett., 581 (10), 2065-2071.
  315. The Catalytic Effect of Dihydrofolate Reductase and Its Mutants Is Determined by Reorganization Energies, H. Liu and A. Warshel, Biochemistry, 46(20), 6011-6025.
  316. Exploring pathways and barriers for coupled ET/PT in cytochrome c oxidase: A general framework for examining energetics and mechanistic alternatives, M.H.M. Olsson, P.E.M. Siegbahn, M.R.A. Blomberg and A. Warshel, Biochim. Biophys. Acta - Bioenergetics, 1767 (3), 244-260.
  317. On the Relationship between Thermal Stability and Catalytic Power of Enzymes, M. Roca, H. Liu, B. Messer, and A Warshel, Biochemistry, 46, 15076-15088.
  318. Polarizable force fields: History, test cases, and prospects, A. Warshel, M. Kato and A.V. Pisliakov,J. Chem. Theor. Comput., 3(6),2034-2045.
  319. Simulation of Tunneling in Enzyme Catalysis by Combining a Biased Propagation Approach and the Quantum Classical Path Method: Application to Lipoxygenase, J. Mavri, H. Liu, M.H.M. Olsson and A. Warrshel, J. Phys. Chem. B.,ASAP Article.

    320. 2008

  320. Exploring the Role of Large Conformational Changes in the Fidelity of DNA Polymerase b, Y. Xiang, M.F. Goodman, W.A. Beard, S.H. Wilson and A. Warshel, Proteins: Struct, Funct. Bioinf., 70(1), 231-247.
  322. Predicting Drug-Resistant Mutations of HIV Protease, H. Ishikita and A. Warshel, Angew. Chem. Int. Ed., 47, 697-700.
  323. Quantifying Free Energy Profiles of Proton Transfer Reactions in Solution and Proteins by Using a Diabatic FDFT Mapping, Y. Xiang and A. Warshel, J. Phys. Chem. B., 112(3), 1007-1015.


    324. Most Recent Update: 05 February, 2008


    - Comments or Corrections? Write to Pankaz Sharma (pankazsh@usc.edu)

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