Calculation of adsorption free energy for solute-surface interactions using biased replica-exchange molecular dynamics

Biointerphases

Volumn 3, Issue 1, 2008, Pages 9-18

  Wang, Feng ^a   Stuart, Steven J ^b   Latour, Robert A ^a  

^a AMRL   (United States)

^b CLEMSON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; METAL IONS; MOLECULAR DYNAMICS;

ADSORPTION BEHAVIOR; ADSORPTION FREE ENERGY; ADVANCED SAMPLINGS; FUNCTIONALIZED SURFACES; MOLECULAR DYNAMICS SIMULATIONS; NEGATIVELY CHARGED; REPLICA EXCHANGE MOLECULAR DYNAMICS; SURFACE INTERACTIONS;

FREE ENERGY;

EID: 61849154174     PISSN: 15594106     EISSN: 19348630     Source Type: Journal    
DOI: 10.1116/1.2840054     Document Type: Article

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