Recent advances in QM/MM free energy calculations using reference potentials - Duarte, Fernanda; Amrein, Beat A.; Blaha-Nelson, David; Kamerlin, Shina C.L. (Biochimica et biophysica acta, 2015)
Keywords: Averaging potential; Chlorides - chemistry; cost effectiveness; Energy Transfer; Ethylene Dichlorides - chemistry; Gibbs free energy; Hydrolases - chemistry; Kinetics; Mean field approximation; Methyl Chloride - chemistry; molecular dynamics; Molecular Dynamics Simulation - standards; Multiscale modeling; Protein Conformation; Protein Folding; Protein Stability; Protein Unfolding; Proteins - chemistry; QM/MM free energy calculation; Reference potential; Reference Standards; Review; Structure-Activity Relationship; Surface Properties; Thermodynamics; Uracil - chemistry; RS; Mean field approximation; CG; ABF; PMF; QM/MM; REMD; Multiscale modeling; EVB; FEP; PD; QTCP; MD; Reference potential; LRA; Averaging potential; SCC-DFTB; QM/MM free energy calculation; US; TS