Next Generation Methods for Advanced Condensed Phase Simulations in Q-Chem

Q-Chem, Inc., Pittsburgh PA

Investigators

Abstract

ABSTRACT New opportunities are available to take advantage of the many recent advances from the areas of density functional theory (DFT) development, advances in quantum mechanical (QM) algorithms for DFT on isolated molecules, and combine them into next generation advanced condensed phase sim- ulation approaches for more accurate description of transition state energetics for enzymatic mech- anisms, improved lead optimization in drug design, better descriptions of docked protein-protein interactions, and higher quality back-calculation of biomolecular NMR observables. Proposed project seeks to make signi?cant progress in this area by combining the use of accurate new density functionals with periodic boundary conditions and new extended Lagrangian schemes that greatly reduce computational cost and thus increase ab initio molecular dynamics timescales. Benchmark calculations on periodic systems including molecular crystals and on aqueous zwitterionic peptides will be performed.