Overcoming free energy barriers using unconstrained molecular dynamics simulations

Journal of Chemical Physics

Volumn 121, Issue 7, 2004, Pages 2904-2914

  Hénin, Jérôme ^a   Chipot, Christophe ^a  

^a NANCY UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); DIFFUSION; DIMERIZATION; FREE ENERGY; HYDRATION; METHANE; PHASE INTERFACES; SAMPLING; WATER;

FREE ENERGY BARRIERS; POTENTIALS OF MEAN FORCE (PMF); THERMODYNAMIC INTEGRATION; WATER LIQIUD-VAPOR INTERFACE;

MOLECULAR DYNAMICS;

EID: 4344660645     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1773132     Document Type: Article

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