Recent advances in QM/MM free energy calculations using reference potentials

Biochimica et Biophysica Acta - General Subjects

Volumn 1850, Issue 5, 2015, Pages 954-965

  Duarte, Fernanda ^a   Amrein, Beat A ^a   Blaha Nelson, David ^a   Kamerlin, Shina C L ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

Averaging potential; Mean field approximation; Multiscale modeling; QM MM free energy calculation; Reference potential

Indexed keywords

DICHLOROETHANE; 1,2 DICHLOROETHANE; CHLORIDE; HALOALKANE DEHALOGENASE; HYDROLASE; METHYL CHLORIDE; PROTEIN; URACIL;

ACCURACY; CALCULATION; DEHALOGENATION; ELECTRIC POTENTIAL; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTUM MECHANICS; REFERENCE POTENTIAL; REVIEW; SIMULATION; THERMODYNAMICS; CHEMISTRY; ENERGY TRANSFER; KINETICS; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; PROTEIN FOLDING; PROTEIN STABILITY; PROTEIN UNFOLDING; STANDARD; STANDARDS; STRUCTURE ACTIVITY RELATION; SURFACE PROPERTY;

CHLORIDES; ENERGY TRANSFER; ETHYLENE DICHLORIDES; HYDROLASES; KINETICS; METHYL CHLORIDE; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; PROTEIN FOLDING; PROTEIN STABILITY; PROTEIN UNFOLDING; PROTEINS; REFERENCE STANDARDS; STRUCTURE-ACTIVITY RELATIONSHIP; SURFACE PROPERTIES; THERMODYNAMICS; URACIL;

EID: 84923124949     PISSN: 03044165     EISSN: 18728006     Source Type: Journal    
DOI: 10.1016/j.bbagen.2014.07.008     Document Type: Review

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