Atomistic insights into the inhibition of cysteine proteases: First QM/MM calculations clarifying the stereoselectivity of epoxide-based inhibitors

Journal of Physical Chemistry B

Volumn 112, Issue 37, 2008, Pages 11798-11808

  Mladenovic, Milena ^a   Ansorg, Kay ^a   Fink, Reinhold F ^a   Thiel, Walter ^b   Schirmeister, Tanja ^a   Engels, Bernd ^a  

^a UNIVERSITY OF WÜRZBURG   (Germany)

^b MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ARSENIC COMPOUNDS; CHEMOTHERAPY; CHLORINE COMPOUNDS; CLARIFICATION; DRUG DELIVERY; DRUG DOSAGE; DYNAMICS; FOOD ADDITIVES; HYDROGEN; HYDROGEN BONDS; KETONES; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; NONMETALS; QUANTUM CHEMISTRY; REACTION KINETICS;

CATHEPSIN B; CLASSICAL MOLECULAR DYNAMICS; CYSTEINE PROTEASES; CYSTEINE-PROTEASE INHIBITORS; DRUG TARGETING; EXPERIMENTAL STUDIES; HYDROGEN BONDINGS; IN-BETWEEN; QM/MM CALCULATIONS; RING-OPENING REACTIONS; THIOLATE;

STEREOSELECTIVITY;

EID: 53049104836     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp803895f     Document Type: Article

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