QM/MM free energy simulations: recent progress and challenges

Molecular Simulation

Volumn 42, Issue 13, 2016, Pages 1056-1078

  Lu, Xiya ^a   Fang, Dong ^a   Ito, Shingo ^b   Okamoto, Yuko ^b   Ovchinnikov, Victor ^c   Cui, Qiang ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b NAGOYA UNIVERSITY   (Japan)

^c HARVARD UNIVERSITY   (United States)

Author keywords

free energy; QM MM; sampling

Indexed keywords

MOLECULAR MODELING; QUANTUM THEORY; SAMPLING; SOLVATION; THERMODYNAMIC PROPERTIES; THERMODYNAMICS;

ALCHEMICAL FREE ENERGY SIMULATIONS; ENVIRONMENTAL VARIABLES; FREE ENERGY SIMULATIONS; METADYNAMICS SIMULATIONS; MOLECULAR MECHANICAL SIMULATIONS; QM/MM; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; SOLVATION FREE ENERGIES;

FREE ENERGY;

EID: 84977660974     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2015.1132317     Document Type: Article

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