Molecular dynamics simulations of the catalytic pathway of a cysteine protease: A combined QM/MM study of human cathepsin K

Journal of the American Chemical Society

Volumn 129, Issue 44, 2007, Pages 13633-13645

  Ma, Shuhua ^a   Devi Kesavan, Lakshmi S ^a   Gao, Jiali ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACYLATION; CATALYST ACTIVITY; FREE ENERGY; HYDROGEN BONDS; MOLECULAR DYNAMICS; NUCLEOPHILES; PROTON TRANSFER; WATER;

CYSTEINE PROTEASE; FREE ENERGY SURFACES; HUMAN CATHEPSIN K; THIOLATE ANION NUCLEOPHILES;

ENZYME ACTIVITY;

AMIDE; CARBONYL DERIVATIVE; CATHEPSIN K; CYSTEINE PROTEINASE; HISTIDINE; NITROGEN; OXYGEN DERIVATIVE; PAPAIN; PEPTIDE;

ACYLATION; AQUEOUS SOLUTION; ARTICLE; CATALYSIS; CHEMICAL REACTION; DEACYLATION; ENERGY; HYDROGEN BOND; HYDROLYSIS; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PHASE TRANSITION; PHOTON; REACTION ANALYSIS; REDUCTION; SIMULATION; SURFACE PROPERTY;

BINDING SITES; CATALYSIS; CATHEPSINS; COMPUTER SIMULATION; ENZYME ACTIVATION; HUMANS; HYDROGEN BONDING; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN STRUCTURE, TERTIARY; QUANTUM THEORY; THERMODYNAMICS;

EID: 35948986438     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja074222+     Document Type: Article

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