Theoretical study of the mechanism of proton transfer in the esterase Estb from Burkholderia gladioli

Journal of Physical Chemistry B

Volumn 115, Issue 44, 2011, Pages 13019-13025

  Chen, Liang ^a,b   Kong, Xiangqian ^a   Liang, Zhongjie ^a   Ye, Fei ^a   Yu, Kunqian ^a   Dai, Weiyi ^b   Wu, Daocheng ^b   Luo, Cheng ^a,c   Jiang, Hualiang ^a  

^a SHANGHAI INSTITUTE OF MATERIA MEDICA   (China)

^b BEIJING UNIVERSITY OF POSTS AND TELECOMMUNICATIONS   (China)

^c SOOCHOW UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BIOCATALYSTS; CATALYSIS; COMPUTATIONAL CHEMISTRY; COMPUTER SIMULATION; CRYSTAL STRUCTURE; DRUG PRODUCTS; ENZYMES; MOLECULAR DYNAMICS; MOLECULAR MODELING; MOLECULES; PROTON TRANSFER; SEWAGE TREATMENT PLANTS;

ACTIVE SITE; BIOCATALYST DEVELOPMENT; BIOCATALYTIC APPLICATIONS; BULK SOLVENTS; BURKHOLDERIA; COMPUTATIONAL APPROACH; CRITICAL STEPS; ENERGY DIFFERENCES; ENERGY PROFILE; ESTER GROUPS; FREE BASE; FUNCTIONAL RELEVANCE; H-BOND NETWORK; INTRAMOLECULAR PROTON TRANSFER; LACTAMASES; MD SIMULATION; MOLECULAR BASIS; MOLECULAR DYNAMICS SIMULATIONS; NATIVE ENZYMES; PENICILLIN- BINDING PROTEINS; PROTON SHUTTLE; SIDE-CHAINS; THEORETICAL STUDY; WATER MOLECULE;

ESTERS;

EID: 80455132063     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp206297d     Document Type: Article

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