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Computational Chemistry

J. Gao, X. Xia, "A priori evaluation of aqueouspolarization effects through Monte-Carlo QM-MMsimulations," Science, 258:631-5, 1992. Jiali Gao (Department of Chemistry, State University of New York, Buffalo): "Monte Carlo and molecular dynamics simulations of such biological macromolecules as proteins and nucleic acids in aqueous solution can provide a detailed understanding of their structure, function, and dynamics. One of the c

The Scientist Staff

J. Gao, X. Xia, "A priori evaluation of aqueouspolarization effects through Monte-Carlo QM-MMsimulations," Science, 258:631-5, 1992.

Jiali Gao (Department of Chemistry, State University of New York, Buffalo): "Monte Carlo and molecular dynamics simulations of such biological macromolecules as proteins and nucleic acids in aqueous solution can provide a detailed understanding of their structure, function, and dynamics. One of the critical factors that underlies the success of computer simulations is the accuracy of the force field used to determine the energy of the system and the forces on its constituent atoms.

"Empirical potential functions are traditionally used to describe intermolecular interactions in solution, which can provide valuable insights into equilibrium properties. However, they are inappropriate for modeling chemical reactions, electron transfers, and other processes in which electronic reorganizations occur. Furthermore, a great challenge in these simulations is to explicitly incorporate the solvent polarization effect into the potential surface.

"This article highlighted...

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