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