Inhibitor and substrate binding by angiotensin-converting enzyme: Quantum mechanical/molecular mechanical molecular dynamics studies

Journal of Chemical Information and Modeling

Volumn 51, Issue 5, 2011, Pages 1074-1082

  Wang, Xuemei ^a   Wu, Shanshan ^a   Xu, Dingguo ^a   Xie, Daiqian ^b   Guo, Hua ^c  

^a China   (China)

^b NANJING UNIVERSITY   (China)

^c UNIVERSITY OF NEW MEXICO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; ENZYMES; MOLECULAR MODELING; QUANTUM THEORY; X RAYS;

ANGIOTENSIN-CONVERTING ENZYME; COMPUTATIONAL PROTOCOLS; MICHAELIS COMPLEX; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR MECHANICALS; QUANTUM MECHANICAL; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; STRUCTURAL PARAMETER;

MOLECULAR DYNAMICS;

DIPEPTIDYL CARBOXYPEPTIDASE; DIPEPTIDYL CARBOXYPEPTIDASE INHIBITOR; ENALAPRILAT; LISINOPRIL; PROTEIN BINDING; ZINC;

CHEMISTRY; ENZYME ACTIVE SITE; ENZYME SPECIFICITY; HUMAN; HYDROGEN BOND; MALE; MOLECULAR DYNAMICS; QUANTUM THEORY; TESTIS; X RAY CRYSTALLOGRAPHY; ARTICLE; PROTEIN BINDING;

ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CATALYTIC DOMAIN; CRYSTALLOGRAPHY, X-RAY; ENALAPRILAT; HUMANS; HYDROGEN BONDING; LISINOPRIL; MALE; MOLECULAR DYNAMICS SIMULATION; PEPTIDYL-DIPEPTIDASE A; PROTEIN BINDING; QUANTUM THEORY; SUBSTRATE SPECIFICITY; TESTIS; ZINC;

EID: 79960262561     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200083f     Document Type: Article

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