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

Journal of Chemical Physics

Volumn 120, Issue 20, 2004, Pages 9450-9453

  Yang, Wei ^a   Bitetti Putzer, Ryan ^a,b   Karplus, Martin ^a,c  

^a HARVARD UNIVERSITY   (United States)

^b HARVARD UNIVERSITY   (United States)

^c UNIVERSITÉ LOUIS PASTEUR   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ALCHEMICAL FREE ENERGY; FREE ENERGY SIMULATIONS; HOLONOMIC CONSTRAINTS; MESOSCOPIC SYSTEMS;

AMINO ACIDS; BINDING ENERGY; CHARGE TRANSFER; CHEMICAL BONDS; COMPUTER SIMULATION; FREE ENERGY; HAMILTONIANS; MOLECULES; POLARIZATION; PROTEINS; THERMODYNAMICS; TOPOLOGY;

QUANTUM THEORY;

TRIAZOLE DERIVATIVE; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; SOLUTION AND SOLUBILITY; THERMODYNAMICS;

COMPUTER SIMULATION; MODELS, CHEMICAL; SOLUTIONS; THERMODYNAMICS; TRIAZOLES; WATER;

EID: 2942538198     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1738106     Document Type: Article

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