Reactive processes can be studied by mapping out potential energy surfaces, finding minima, locating transition states and following reaction paths on these surfaces. The potential energy surfaces calculated with QM/MM methods will be described for the reaction of KDO8P synthase and the inhibition of MMP2.  Ab initio molecular dynamics can be used to explore the details of chemical reactions of small molecules.  Each time the forces on the atoms in a molecule are needed for the integration of the classical equations of motion, an electronic structure calculation is carried out.  Some examples of unimolecular dissociation dynamics will be presented. For molecules in intense laser fields, the electron density must be propagated quantum mechanically.  Molecular systems can be treated with time-dependent Hartree-Fock or density functional theory and with time-dependent configuration interaction. The interactions of polyenes with short, intense laser pulses will be discussed.

Award Address  (ACS Award for Computers in Chemical and Pharmaceutical Research sponsored by American Chemical Society). Exploring potential energy surfaces for chemical reactions

245th National Meeting (2013)

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