Abstract:We describe a constant pH MD method that integrates a new FEP replicaexchange implementation for titratable residues into the Hamiltonian pH replica-exchange routine. Using the high performance OpenMM engine, during each FEP/REMD stage, a switch of protonation probabilities is attempted between 2 adjacent replicas (for a randomly chosen set of residues with a conventional Metropolis criterion). This FEP scheme enables a gradual evolution of the force field representation of protonation states for each residue … Show more
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