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• W48056008 startingPage "51" @default.
• W48056008 abstract "The difference between free energy changes occurring at two chemical states can be rigorously estimated via alchemical free energy (AFE) simulations. Traditionally, most AFE simulations are carried out under the classical energy potential treatment; then, accuracy and applicability of AFE simulations are limited. Following the natural evolution, employing the quantum mechanical (QM)-based potentials, particularly the combined QM and molecular mechanical (QM/MM) potentials, in AFE simulations is a natural next step. To make such QM/MM AFE simulations routinely applicable and reliable to complex systems, several major challenges have to be met: (1) to ensure structural integrities for robust electronic structural calculations when unphysical states are simulated; (2) to accurately describe long-range electrostatic interactions; and (3) to efficiently sample the configuration space to guarantee free energy convergence when costly QM/MM potentials are applied. This review summarizes recent developments related to these challenges." @default.
• W48056008 created "2016-06-24" @default.
• W48056008 creator A5016230308 @default.
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• W48056008 creator A5036789652 @default.
• W48056008 creator A5076495171 @default.
• W48056008 date "2010-01-01" @default.
• W48056008 modified "2023-09-27" @default.
• W48056008 title "QM/MM Alchemical Free Energy Simulations: Challenges and Recent Developments" @default.
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• W48056008 doi "https://doi.org/10.1016/s1574-1400(10)06004-4" @default.
• W48056008 hasPublicationYear "2010" @default.
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