The Nobel Prize in Chemistry 2013
Arieh Warshel, together with Michael Levitt and Martin Karplus,
received the Nobel Prize in chemistry in 2013 for the Development of Multiscale Models for Complex Chemical
Systems. On this page you find a short summary
on the award and some scientific background, while we would like to encourage you to study our
list of publications
to gain deeper understanding and refer to the original information provided on the official web site of the
Nobel Prize as
well as references therein.
See the nobel lecture movie here
Multiscale models for Complex Chemical Systems
The rapid developments in biochemistry over the last 50 years are perhaps the most striking. These were mainly enabled through the large efforts spent
on the analysis of protein structures through X-ray crystallography or by analyzing the spin-spin couplings obtained from NMR-spectroscopy. What is perhaps
less well known is the fact that computer programs are used to dissect the diffraction pattern from an X-ray investigation or the spin-spin couplings obtained
from NMR experiments. These approaches apply computer algorithms aiming to calculate the energies of the considered structures based on empirically and theoretically
obtained potentials that describe the interaction between the atoms in the system. This is mainly due the fact that experimental information to uniquely
determine the structure of the studied system is limited. However, this is merely one of the aspects of how computers and theoretical models have become
essential tools for the experimental chemist nowadays.
Therefore, questions on how complex chemical system may look like have nowadays slowly been replaced by questions on how these systems actually work.
However, questions about the function are generally difficult to answer using experimental techniques, and, although methods such as isotope labelling
and femtosecond spectroscopy can give clues, they rarely produce conclusive evidence for a given mechanism in systems with the complexity
characterizing almost all biochemical processes (and of course most chemical processes). Here, the theoretical modelling has paved its way as an important
tool as a complement to the experiment. Most importantly, chemical processes are characterized by transition states, and by configurations with the
lowest possible (free) energy that links the product(s) with the reactant(s). To determine accurately the transition state is usually not experimentally
accessible, while theoretical methods to search for such structures and consequently complement the experiment theoretically exist.
The work awarded this year´s Nobel Prize in Chemistry focuses on the development of methods using both classical and quantum mechanical theory which are
used to model large complex chemical systems and reactions. Despite the obvious difference in the characterization of a system using quantum chemical
models or by simpler classical models, this year´s laureates have developed methods that describe part of a system using first principle, quantum chemical
models for a central part of the system and how to link this part to a surrounding, which is modelled using classical particles (atoms or group of atoms,
i.e. coarse-grained methods). One of the key accomplishment was to show how the two regions in the modelled system can be constructed on a computer to
interact in a physically meaningful way.
The prerequisites necessary for the development of these hybrid methods gave rise to a number of Nobel Prizes. Most notably, Walter Kohn and John Pople (1998), Max Planck (1918), Niels Bohr (1922), Prince de Broglie (1929), Werner Heisenberg (1932) and Erwin Schroedinger together with Paul Dirac (1933).