Theoretical analysis of peptidyl α-ketoheterocyclic inhibitors of human neutrophil elastase: Insight into the mechanism of inhibition and the application of QM/MM calculations in structure-based drug design

Organic and Biomolecular Chemistry

Volumn 2, Issue 16, 2004, Pages 2275-2280

  Gleeson, M Paul ^a   Hillier, Ian H ^a   Burton, Neil A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CARRIER CONCENTRATION; COMPUTATIONAL METHODS; COMPUTER SIMULATION; ELECTRON TUNNELING; HYDROLYSIS; MOLECULAR DYNAMICS; PARAMETER ESTIMATION; QUANTUM THEORY;

BOND BREAKING; HYDROGEN TUNNELING; SIGMA VALUE; SUBSTRATE-PROTEIN INTERACTIONS;

PROTEINS;

ENZYME INHIBITOR; LEUKOCYTE ELASTASE; PEPTIDE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; CYCLIZATION; DRUG ANTAGONISM; DRUG DESIGN; HUMAN; METABOLISM; STRUCTURE ACTIVITY RELATION;

CYCLIZATION; DRUG DESIGN; ENZYME INHIBITORS; HUMANS; LEUKOCYTE ELASTASE; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PEPTIDES; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 4644295684     PISSN: 14770520     EISSN: None     Source Type: Journal    
DOI: 10.1039/b402399d     Document Type: Article

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