期刊
JOURNAL OF CHEMICAL PHYSICS
卷 120, 期 20, 页码 9450-9453出版社
AMER INST PHYSICS
DOI: 10.1063/1.1738106
关键词
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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. (C) 2004 American Institute of Physics.
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