posted on November 1, 2013
The 2013 Nobel Prize for Chemistry, awarded in October 2013, recognized accomplishments in computational chemistry by Martin Karplus, Michel Levitt, and Arieh Warshel. These three chemists are credited with the development of multiscale models to complex chemical systems.
Professor Jiali Gao, who is an MSI Fellow, is mentioned in the Nobel Committee’s background materials in the award documentation. The scientific background document states that “the work behind this year’s Nobel Prize has been the starting point for both further theoretical developments of more accurate models and applied studies. Important contributions have been given not only by this year’s laureates, but also by many others” including Professor Gao. The documentation cites an article by Professor Gao that appeared in the book Reviews in Computational Chemistry (“Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials,” J Gao, in Reviews in Computational Chemistry, Eds KB Lipkowitz and DB Boyd, VCH Publishers, New York, 1995, 7:119-185).
Professor Gao has been an MSI Principal Investigator and Fellow since 1999. He uses MSI for several projects related to the computer simulation of chemical and biochemical interactions. During 2013, these projects have included:
- Molecular dynamics simulations of enzymatic reactions
- Development of the explicit polarization (X-Pol) potential as a next-generation and quantal force field for biomolecular and materials simulations
- Developing a simulation system to understand protein diffusion processes in a cellular environment
- Developing novel computational techniques including mixed molecular orbital and valence bond (MOVB) and block-localized density functional theory (BLDFT) and applications to modeling solvent effects on SN2 reactions and the choice of geometrical and energy-gap solvent reaction coordinates in potential of mean force calculations