QM/MM simulations identify the determinants of catalytic activity differences between type II dehydroquinase enzymes-Reference-Cited by-同舟云学术

QM/MM simulations identify the determinants of catalytic activity differences between type II dehydroquinase enzymes

Published:2018 Issue:24 Volume:16 Page:4443-4455
ISSN:1477-0520
Container-title:Organic & Biomolecular Chemistry
language:en
Short-container-title:Org. Biomol. Chem.

Author:

Lence Emilio¹²³⁴⁵^ORCID,van der Kamp Marc W.¹²³⁴⁵^ORCID,González-Bello Concepción⁶⁷⁸⁹¹⁰^ORCID,Mulholland Adrian J.¹²³⁴⁵

Affiliation:

1. Centre for Computational Chemistry

2. School of Chemistry

3. University of Bristol

4. BS8 1TS Bristol

5. UK

6. Centro Singular de Investigación en Química Biolóxica e Materiais Moleculares (CIQUS)

7. Departamento de Química Orgánica

8. Universidade de Santiago de Compostela

9. 15782 Santiago de Compostela

10. Spain

Abstract

Multiscale simulations pinpoint specific interactions responsible for differences in stabilization of key reacting species in two recognized targets for antibiotic development.

Funder

Secretaría de Estado de Investigación, Desarrollo e Innovación

Consellería de Cultura, Educación e Ordenación Universitaria, Xunta de Galicia

European Regional Development Fund

Biotechnology and Biological Sciences Research Council

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/OB/C8OB00066B

Reference62 articles.

1. Antibacterial drug discovery in the resistance era

2. Antibiotics for Emerging Pathogens

3. Tackling antibiotic resistance

4. A global call from five countries to collaborate in antibiotic stewardship: united we succeed, divided we might fail

5. https://www.cdc.gov/drugresistance/threat-report-2013/

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