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.
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.
Wei
W
Yang
Ryan
R
Bitetti-Putzer
Martin
M
Karplus
D003198:Computer Simulation; D008956:Models, Chemical; D012996:Solutions; D013816:Thermodynamics; D014230:Triazoles / Q000737:chemistry*; D014867:Water
D012996:Solutions; D014230:Triazoles; D014867:Water