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

ABSTRACTNew opportunities are available to take advantage of the many recent advances from the areas of density functional theoryDFTdevelopmentadvances in quantum mechanicalQMalgorithms for DFT on isolated moleculesand combine them into next generation advanced condensed phase simulation approaches for more accurate description of transition state energetics for enzymatic mechanismsimproved lead optimization in drug designbetter descriptions of docked protein protein interactionsand higher quality back calculation of biomolecular NMR observablesProposed 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 timescalesBenchmark calculations on periodic systems including molecular crystals and on aqueous zwitterionic peptides will be performed This project will develop next generation advanced condensed phase simulation approaches for more accurate description of biochemical processes at the molecular level