Integrated Hamiltonian sampling: A simple and versatile method for free energy simulations and conformational sampling

Journal of Physical Chemistry B

Volumn 118, Issue 28, 2014, Pages 8210-8220

  Mori, Toshifumi ^a,b   Hamers, Robert J ^a   Pedersen, Joel A ^a   Cui, Qiang ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BOLTZMANN EQUATION; FREE ENERGY; GRAPHIC METHODS; HAMILTONIANS;

BOLTZMANN DISTRIBUTION; CONFORMATIONAL SAMPLINGS; CONFORMATIONAL SPACE; EFFECTIVE HAMILTONIAN; EFFICIENT SAMPLING; FREE ENERGY SIMULATIONS; REPLICA EXCHANGE MOLECULAR DYNAMICS; WEIGHTED HISTOGRAM;

IMPORTANCE SAMPLING;

CONFORMATION; THEORETICAL MODEL;

MODELS, THEORETICAL; MOLECULAR CONFORMATION;

EID: 84903524853     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp501339t     Document Type: Article

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