Computational analysis of the binding affinities of the natural-product cyclopentapeptides argifin and argadin to chitinase B from Serratia marcescens

Bioorganic and Medicinal Chemistry

Volumn 16, Issue 7, 2008, Pages 3565-3579

  Gouda, Hiroaki ^a   Yanai, Yuichi ^a   Sugawara, Akihiro ^a   Sunazuka, Toshiaki ^a,b   Omura, Satoshi ^a,b   Hirono, Shuichi ^a  

^a KITASATO UNIVERSITY   (Japan)

^b KITASATO INSTITUTE   (Japan)

Author keywords

Binding free energy; Drug design; MM PBSA; Molecular dynamics

Indexed keywords

ALANINE; AMINO ACID; ARGADIN; ARGIFIN; CHITINASE; CHITINASE B; NATURAL PRODUCT; PENTAPEPTIDE; TRYPTOPHAN; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; DRUG BINDING; DRUG INHIBITION; ENERGY; EXPERIMENTAL STUDY; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MUTATION; NONHUMAN; SERRATIA MARCESCENS; SIMULATION; SOLVATION; SURFACE PROPERTY;

BIOLOGICAL PRODUCTS; CHITINASE; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PEPTIDES, CYCLIC; PROTEIN BINDING; SERRATIA MARCESCENS;

SERRATIA MARCESCENS;

EID: 41649117502     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2008.02.017     Document Type: Article

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