Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin

Journal of Molecular Biology

Volumn 418, Issue 5, 2012, Pages 350-366

  Biela, A ^a   Khayat, M ^b   Tan, H ^c   Kong, J ^c   Heine, A ^a   Hangauer, D ^b   Klebe, G ^a  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

^b UNIVERSITY AT BUFFALO   (United States)

^c Q Chem Inc   (United States)

Author keywords

active site waters; crystal structure analysis; protein ligand complexes; solvation desolvation; thermodynamics

Indexed keywords

ANION; ASPARTIC ACID; CARBOXYLIC ACID; LIGAND; PROTEIN; PYRIDINE; THROMBIN; WATER;

ARTICLE; BINDING AFFINITY; ENTHALPY; HUMAN; HYDRATION; HYDROGEN BOND; ION DISPLACEMENT; LIGAND BINDING; METHYLATION; PRIORITY JOURNAL; QUANTUM CHEMISTRY; SOLVATION; STATIC ELECTRICITY;

EID: 84859706377     PISSN: 00222836     EISSN: 10898638     Source Type: Journal    
DOI: 10.1016/j.jmb.2012.01.054     Document Type: Article

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