Chaperoned alchemical free energy simulations: A general method for QM, MM, and QM/MM potentials
Publication information:
Yang W, Bitetti-Putzer R, Karplus M. Chaperoned alchemical free energy simulations: A general method for QM, MM, and QM/MM potentials. J. Chem. Phys. 2004;120(20):9450–9453.
Abstract
A general method for alchem. 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 calcn. of the free energy difference between two triazole tautomers in aq. soln. is used to illustrate the method.