A molecular mechanism of P-loop pliability of Rho-kinase investigated by molecular dynamic simulation

Journal of Computer-Aided Molecular Design

Volumn 22, Issue 11, 2008, Pages 789-797

  Gohda, Keigo ^a   Hakoshima, Toshio ^b  

^a Computer Aided Molecular Modeling Research Center Kansai ^*  (Japan)

^b NARA INSTITUTE OF SCIENCE AND TECHNOLOGY   (Japan)

Author keywords

Conformational pliability; Fasudil; Molecular dynamics; P loop; Rho kinase

Indexed keywords

AMINO ACIDS; BINDING ENERGY; CONFORMATIONS; CRYSTAL STRUCTURE; DYNAMICS; ENZYMES; FLIP FLOP CIRCUITS;

ATOMIC LEVELS; ATP-BINDING SITE; CONFORMATIONAL PLIABILITY; DYNAMICS SIMULATION; FASUDIL; FOLDED CONFORMATION; LOOP CONFORMATION; MOLECULAR MECHANISM; P-LOOP; RHO KINASE;

MOLECULAR DYNAMICS;

ADENOSINE TRIPHOSPHATE; FASUDIL; RHO KINASE;

ARTICLE; BINDING SITE; CHEMICAL INTERACTION; COMPLEX FORMATION; COMPUTER AIDED DESIGN; CONFORMATIONAL TRANSITION; DRUG PROTEIN BINDING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODEL; PLIABILITY; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN FOLDING; PROTEIN STABILITY; PROTEIN STRUCTURE;

EID: 53249144547     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-008-9214-7     Document Type: Article

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