Predicting enzyme-substrate specificity with QM/MM methods: A case study of the stereospecificity of d -glucarate dehydratase

Biochemistry

Volumn 52, Issue 33, 2013, Pages 5511-5513

  Tian, Boxue ^a,b   Wallrapp, Frank ^b   Kalyanaraman, Chakrapani ^b   Zhao, Suwen ^b   Eriksson, Leif A ^c   Jacobson, Matthew P ^b  

^a NATIONAL UNIVERSITY OF IRELAND   (Ireland)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

GLUCARATE; MOLECULAR MECHANICS METHOD; QM/MM CALCULATIONS; QM/MM METHOD; STEREOSPECIFICITY; SUBSTRATE BINDING; SUBSTRATE SPECIFICITY; TRANSITION STATE;

BIOCHEMISTRY;

CHEMISTRY;

DEXTRO GLUCARATE DEHYDRATASE; HYDROLYASE; UNCLASSIFIED DRUG;

ARTICLE; CATALYSIS; ENZYME SPECIFICITY; ENZYME SUBSTRATE; MOLECULAR DOCKING; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTUM CHEMISTRY; REACTION ANALYSIS; STEREOCHEMISTRY; STEREOSPECIFICITY;

ADIPATES; BIOCATALYSIS; GLUCARIC ACID; HYDRO-LYASES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY; QUANTUM THEORY; STEREOISOMERISM; SUBSTRATE SPECIFICITY; THERMODYNAMICS;

EID: 84882627684     PISSN: 00062960     EISSN: 15204995     Source Type: Journal    
DOI: 10.1021/bi400546j     Document Type: Article

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