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Predicting Enzyme-S...
Predicting Enzyme-Substrate Specificity with QM/MM Methods: A Case Study of the Stereospecificity of D-Glucarate Dehydratase
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Tian, B. X. (author)
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Wallrapp, F. (author)
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Kalyanaraman, C. (author)
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Zhao, S. W. (author)
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- Eriksson, Leif A, 1964 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology
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Jacobson, M. P. (author)
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(creator_code:org_t)
- 2013-08-09
- 2013
- English.
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In: Biochemistry. - : American Chemical Society (ACS). - 0006-2960 .- 1520-4995. ; 52:33, s. 5511-5513
- Related links:
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https://europepmc.or...
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https://doi.org/10.1...
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Abstract
Subject headings
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- The stereospecificity of D-glucarate dehydratase (GlucD) is explored by QM/MM calculations. Both the substrate binding and the chemical steps of GlucD contribute to substrate specificity. Although the identification of transition states remains computationally intensive, we suggest that QM/MM computations on ground states or intermediates can capture aspects of specificity that cannot be obtained using docking or molecular mechanics methods.
Subject headings
- MEDICIN OCH HÄLSOVETENSKAP -- Medicinska och farmaceutiska grundvetenskaper -- Cell- och molekylärbiologi (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Basic Medicine -- Cell and Molecular Biology (hsv//eng)
Keyword
- MANDELATE RACEMASE ENZYME
- D-GALACTONATE DEHYDRATASE
- GENERAL ACID
- CATALYST
- ENOLASE SUPERFAMILY
- ESCHERICHIA-COLI
- ACTIVE-SITE
- COMPUTER-SIMULATIONS
- PSEUDOMONAS-PUTIDA
- MOLECULAR-DYNAMICS
- UNKNOWN
- FUNCTION
Publication and Content Type
- ref (subject category)
- art (subject category)
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