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ABSTRACT:
SUBMITTER: Khavrutskii IV
PROVIDER: S-EPMC2998072 | biostudies-literature | 2010 Nov
REPOSITORIES: biostudies-literature
Khavrutskii Ilja V IV Wallqvist Anders A
Journal of chemical theory and computation 20101101 11
This paper introduces an efficient single-topology variant of Thermodynamic Integration (TI) for computing relative transformation free energies in a series of molecules with respect to a single reference state. The presented TI variant that we refer to as Single-Reference TI (SR-TI) combines well-established molecular simulation methodologies into a practical computational tool. Augmented with Hamiltonian Replica Exchange (HREX), the SR-TI variant can deliver enhanced sampling in select degrees ...[more]