Molecular simulations of multimodal ligand-protein binding: Elucidation of binding sites and correlation with experiments

Journal of Physical Chemistry B

Volumn 115, Issue 45, 2011, Pages 13320-13327

  Freed, Alexander S ^a   Garde, Shekhar ^a   Cramer, Steven M ^a  

^a Rensselaer Polytechnic Institute   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CHROMATOGRAPHY; COMPUTER SIMULATION; ELECTROSTATICS; EXPERIMENTS; HYDROPHOBICITY; LIGANDS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTEINS;

ELECTROSTATIC POTENTIALS; EXPLICIT WATER; FREE LIGANDS; FREE SOLUTIONS; HIGH EFFICACY; HYDROPHOBIC INTERACTIONS; LIGAND-PROTEIN BINDING; LOCALIZATION AND ORIENTATION; MD SIMULATION; MODEL PROTEINS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; MULTI-MODAL; MULTI-MODAL INTERACTIONS; PROTEIN PURIFICATION; PROTEIN SURFACE; UBIQUITIN;

BINDING SITES;

EID: 80855139883     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp2038015     Document Type: Article

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