Chaperoned alchemical free energy simulations: A general method for QM, MM, and QM/MM potentials

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.