Dynamic structures of phosphodiesterase-5 active site by combined molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations

Journal of Computational Chemistry

Volumn 29, Issue 8, 2008, Pages 1259-1267

  Xiong, Ying ^a,b   Lu, Hai Ting ^a,b   Zhan, Chang Guo ^b  

^a CENTRAL CHINA NORMAL UNIVERSITY   (China)

^b University of Kentucky   (United States)

Author keywords

Active site structure; Enzyme; Metalloenzyme; Molecular dynamics; Protein dynamics; QM MM

Indexed keywords

GEOMETRY OPTIMIZATIONS; METALLOENZYMES; PROTEIN DYNAMICS; WATER MOLECULES;

COMPUTER SIMULATION; LIGANDS; METAL IONS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; QUANTUM THEORY; SOLVENTS;

ENZYMES;

PHOSPHODIESTERASE V;

ARTICLE; BINDING SITE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; METABOLISM; PROTEIN CONFORMATION; QUANTUM THEORY;

BINDING SITES; COMPUTER SIMULATION; CYCLIC NUCLEOTIDE PHOSPHODIESTERASES, TYPE 5; MODELS, CHEMICAL; MODELS, MOLECULAR; PROTEIN CONFORMATION; QUANTUM THEORY;

EID: 42649088726     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20888     Document Type: Article

References (39)