Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants-Reference-Cited by-同舟云学术

Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants

Published:2017-02-02 Issue:2 Volume:13 Page:945-955
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Beker Wiktor¹,van der Kamp Marc W.²³⁴,Mulholland Adrian J.³⁴,Sokalski W. Andrzej¹^ORCID

Affiliation:

1. Advanced Materials Engineering and Modelling Group, Faculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland

2. School of Biochemistry, Biomedical Sciences Building, University Walk, Bristol BS8 1TD, United Kingdom

3. BrisSynBio Synthetic Biology Research Centre, Life Sciences Building, Tyndall Avenue, University of Bristol, Bristol BS8 1TQ, United Kingdom

4. Centre of Computational Chemistry, School of Chemistry, Cantock’s Close, University of Bristol, Bristol BS8 1TS, United Kingdom

Funder

Engineering and Physical Sciences Research Council

Ministerstwo Nauki i Szkolnictwa Wyzszego

Biotechnology and Biological Sciences Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b01131

Reference72 articles.

1. Computer aided enzyme design and catalytic concepts

2. Predicting enzymatic reactivity: from theory to design

3. de novo computational enzyme design

4. Catalysis by Enzyme Conformational Change

5. Challenges within the Linear Response Approximation When Studying Enzyme Catalysis and Effects of Mutations

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