Chaperoned alchemical free energy simulations: a general method for QM, MM, and QM/MM potentials |
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| Authors: | Yang Wei Bitetti-Putzer Ryan Karplus Martin |
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| Institution: | Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA. |
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| Abstract: | A general method for alchemical free energy simulations using QM, MM, and QM/MM potential is developed by introducing "chaperones" to restrain the structures, particularly near the end points. A calculation of the free energy difference between two triazole tautomers in aqueous solution is used to illustrate the method. |
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