Computations of standard binding free energies with molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 113, Issue 8, 2009, Pages 2234-2246

  Deng, Yuqing ^a,b   Roux, Benoît ^a,b,c  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CHICAGO   (United States)

^c Zymeworks Inc   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; FREE ENERGY; LIGANDS; MOLECULAR DYNAMICS; STANDARDS;

BINDING FREE ENERGIES; COMPUTATIONAL APPROACHES; CONFORMATIONAL FREEDOMS; CYTOCHROME P-450; DECOUPLING METHODS; DRUG DISCOVERIES; EXPLICIT SOLVENTS; MD SIMULATIONS; MOLECULAR-DYNAMICS SIMULATIONS; PHYSICS-BASED; POTENTIAL OF MEAN FORCES; PROTEIN RECEPTORS; SH2 DOMAINS;

BINDING ENERGY;

EID: 65249124122     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp807701h     Document Type: Article

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