Nobel Laureate, Arieh Warshel, Distinguished Professor of Chemistry and Biochemistry at the University of Southern California, is best known for his work on computational biochemistry and biophysics. He pioneered computer simulations of the functions of biological systems, and developed what is known today as Computational Enzymology.
        Developed by Dr. Arieh Warshel and coworkers, MOLARIS-XG is a suite of powerful software programs for simulating the key functional properties of proteins, including catalytic power, folding energy, redox properties, drug binding, pKa‘s, conformational transition, ion transfer and optical properties, as well as QM/MM capacity. This is important for new drugs, better solar cells and efficient chemical processes.
        One of the key new features of MOLARIS-XG is its ability to determine absolute protein stability, and its unique ability to optimize protein stability by iteratively selecting the most beneficial mutations of the target protein. MOLARIS-XG also provides a way to refine artificial enzymes by selecting the most effective mutations. These abilities are based on a coarse-grained (CG) model with a specialized selection of optimal dielectric constants for the self-energy and charge –charge interactions. 
        Developed by Dr. Arieh Warshel and coworkers, Molaris-XG is a suite of powerful software programs for simulating the key functional properties of proteins, including catalytic power, folding energy, redox properties, drug binding, pKa’s, conformational transition, ion transfer and optical properties, as well as QM/MM capacity. One of the key new features of the program is its ability to determine absolute protein stability, and it has the unique ability to optimize protein stability by interactively selecting the most beneficial mutations of the target protein. Molaris-XG also provides a way to refine artificial enzymes by selecting the most effective mutations. These abilities are based on coarse-grained (CG) model with a specialized selection of optimal dielectric constants for the self-energy and charge – charge interactions. The Molaris-XG software program includes the current versions of the Polaris and Enzymix software programs and the recent CG Model.

OBTAINING A MOLARIS-XG LICENSE
        For the academic license, the licensee must have a valid student/faculty ID and email address. The license is for a copy of the executable program for an unlimited term. The academic pricing will be the same for all institutions (including USC). Individuals requesting a license for personal/non-commercial use who do not qualify for academic pricing must pay for a commercial license.

STEP 1: Sign a non-exclusive license agreement. To obtain a copy of the license, please contact the Warshel Group Lab via email to colopy@usc.edu with Molaris-XG Software Request in the subject line. If an invoice is required, the Warshel Group Lab will prepare one for the requested license.

STEP 2: Upon receipt of a valid signed license agreement, the Lab will forward to you the USC payment center link. We ONLY accept payment through the USC Dornsife credit card web portal.

STEP 3: Upon receipt of payment, the software will be delivered by FTP.

ACADEMIC SOFTWARE LICENSE
Base Rates (exclusive of re-distribution rights)
User Single User LIcense Department License University License
License fees 500 USD 3,000 USD 10,000 USD
One year of upgrades 250 USD 800 USD 5,000 USD


COMMERCIAL SOFTWARE LICENSE
Base Rates (exclusive of re-distribution rights)
User Single User LIcense
License fees 1,500 USD
License fees 750 USD


Support
8 hours of limited support 1,800 USD

 

Manuals, documentation, download

  1. The official reference manual that includes many practical examples can be downloaded here
  2. To download a short kickstart manual for the more experienced user click here
  3. We highly recommend to combine the manuals with the study of Professor Warshel's book "Computer modeling of chemical Reactions in Enzymes and Solutions" in a hands-on excerise with the demo simulations provided by the MOLARIS-XG software. The book, for example, is available via Amazon, the examples provided within may be downloaded from our tar archive.

ChemSol, current version 2.1, is designed for the calculation of solvation energies by using the Langevin Dipole model of the solvent and ab-initio calculations. Apart from the stand-alone version ChemSol can also be used online

  1. ChemSol can be simply downloaded as a tar version here.
  2. The reference manual for using ChemSol is available here

QCFF/SOL has been used extensively in studies of spectroscopic and conformational properties of molecules in solution and proteins. Some of it's features include Quantum Mechanical calculations of solvated conjugated molecules, normal modes analysis, electronic spectra (UV and CD) studies, Resonance Raman of biological cofactors in protein, charge transfer states in solution and in molecular crystals, photochemical and redox properties, and conducting polymers.

QCFF/pi - QCFF functions can be automatically executed inside the MOLARIS software. See the QCFF manual as well as a demo on how to run it.

  1. Please contact Dr. Zhen Tao Chu at ztchu@usc.edu to receive further instructions for the download and installation of QCFF/SOL