Ab initio QM/MM dynamics simulation of the tetrahedral intermediate of serine proteases: Insights into the active site hydrogen-bonding network

Journal of the American Chemical Society

Volumn 124, Issue 49, 2002, Pages 14780-14788

  Topf, Maya ^a   Várnai, Peter ^b   Richards, W Graham ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

^b INST DE BIOLOGIE PHYSICO CHIMIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; HYDROGEN BONDS; HYDROLYSIS; NUCLEAR MAGNETIC RESONANCE; OXYGEN; STRUCTURE (COMPOSITION);

TETRAHEDRAL INTERMEDIATES;

PROTEINS;

ASPARTIC ACID; ELASTASE; GLYCINE; HISTIDINE; NITROGEN; OXYGEN; SERINE; SERINE PROTEINASE; THREONINE;

AB INITIO CALCULATION; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CATALYSIS; DEACYLATION; GEOMETRY; HYDROGEN BOND; HYDROLYSIS; MOLECULAR DYNAMICS; QUANTUM THEORY; SCALE UP; SIMULATION;

ANIMALS; BINDING SITES; COMPUTER SIMULATION; ENDORPHINS; HUMANS; HYDROGEN BONDING; MODELS, MOLECULAR; PANCREATIC ELASTASE; PEPTIDE FRAGMENTS; PROTEIN STRUCTURE, SECONDARY; SERINE ENDOPEPTIDASES; SWINE;

EID: 2242428041     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja026219q     Document Type: Article

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