Assessing the performance of MM/PBSA and MM/GBSA methods. 3. the impact of force fields and ligand charge models

Journal of Physical Chemistry B

Volumn 117, Issue 28, 2013, Pages 8408-8421

  Xu, Lei ^a   Sun, Huiyong ^b   Li, Youyong ^b   Wang, Junmei ^c   Hou, Tingjun ^a,b  

^a ZHEJIANG UNIVERSITY   (China)

^b SOOCHOW UNIVERSITY   (China)

^c UNIVERSITY OF TEXAS SOUTHWESTERN MEDICAL CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMBER; BINDING ENERGY; FORECASTING; LIGANDS; MOLECULAR DYNAMICS; MOLECULES;

AMBER FORCE-FIELD; BINDING FREE ENERGY; MOLECULAR DYNAMICS SIMULATIONS; PARTIAL CHARGE MODELS; PROTEIN RECEPTORS; RANKING CAPABILITIES; RANKING PERFORMANCE; SATISFACTORY PREDICTIONS;

COMPUTER SIMULATION;

EID: 84880541805     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp404160y     Document Type: Article

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