This presentation focuses on our recent efforts to develop improved techniques to explore potential energy surfaces involving complex QM/MM systems.  An overview of methods that have been developed for the CHARMM program and are readily available will be highlighted. Improved models employing a quantum mechanical subsystem (MSCALE multiscale modeling)Vibrational Subsystem Analysis (VSA) and Mobile Block Hessian (MBH) methodsExamining reaction pathways and free energies using chain-of-states methods (RPATH)Rapid exploration of local conformational space using self guided Langevin dynamics (SGLD)Newer replica-exchange techniques for enhanced sampling and pKa prediction (PHREM)Using CSA (Conformational Simulated Annealing) for modeling explicit solvation by water.

Recent techniques in CHARMM for exploring potential energy surfaces in quantum chemistry involving complex QM/MM systems

244th National Meeting (2012)

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