New linear interaction method for binding affinity calculations using a continuum solvent model

Journal of Physical Chemistry B

Volumn 105, Issue 42, 2001, Pages 10388-10397

  Zhou, Ruhong ^a   Friesner, Richard A ^b   Ghosh, Avijit ^a,c   Rizzo, Robert C ^d   Jorgensen, William L ^d   Levy, R M ^e  

^a IBM T J WATSON RESEARCH CENTER   (United States)

^b Och Spine at New York Presbyterian Hospitals   (United States)

^c Department of Computer Science and School of Operations Research and Information Engineering   (United States)

^d YALE UNIVERSITY   (United States)

^e RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

LINEAR INTERACTION ENERGY (LIE);

BINDING ENERGY; CONFORMATIONS; FREE ENERGY; MONTE CARLO METHODS; ORGANIC SOLVENTS;

MOLECULAR DYNAMICS;

EID: 0035950792     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp011480z     Document Type: Article

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