Computational modeling of solvent effects remains one of the major challenges in computational chemistry. Ideally, one needs to represent both local short-range and collective long-range interactions, sample solvent degrees of freedom, and ensure sufficient accuracy in describing many small but not negligible terms in the molecular Hamiltonian. Thus, a step from “a safe haven” – gas-phase calculation – to simulations in the condensed phase entails dealing with a much larger system for a much longer time. Generally, it is not possible to make this transition without employing additional approximations. Many fragmentation and embedding methods and polarizable force fields have emerged in recent years aiming at a more reliable description of extended systems. This talk will overview our recent work on the Effective Fragment Potential (EFP) method. EFP is a model potential designed for describing non-covalent interactions. The absence of fitted parameters and a natural partitioning of the interaction energy into Coulomb, polarization, dispersion, and exchange-repulsion terms make it an attractive choice for analysis and interpretation of intermolecular forces. We will discuss recent developments of the EFP method and applications to hydrophilic and hydrophobic hydration and photochemistry of solvated chromophores and photoactive proteins.
Lyudmila V. Slipchenko is an Associate Professor in the chemistry department at Purdue University. She received her B.S. and M.S. in Applied Mathematics and Physics from Moscow Institute of Physics and Technology and a Ph.D. in Chemistry from the University of Southern California. Her research is focused on the study of electronic structure, electronic excited states, and intermolecular interactions in the condensed phase.
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- Computational Modeling
- computational chemistry
- quantum chemistry