Potential of mean force calculations of ligand binding to ion channels from Jarzynski's equality and umbrella sampling

Journal of Chemical Physics

Volumn 128, Issue 15, 2008, Pages

  Batuǧ, Turgut ^a   Chen, Po Chia ^b   Patra, Swarna M ^b   Kuyucak, Serdar ^b  

^a TOBB UNIVERSITY OF ECONOMICS AND TECHNOLOGY   (Turkey)

^b UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL COMPLEXITY; COMPUTER SIMULATION; MOLECULAR DYNAMICS; PERMEATION; PROBLEM SOLVING; PROTEINS;

HISTOGRAM ANALYSIS; JARZYNSKI'S EQUALITY; POTENTIAL OF MEAN FORCE (PMF); UMBRELLA SAMPLING;

LIGANDS;

EID: 42449129769     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2904461     Document Type: Article

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