Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins-Reference-Cited by-同舟云学术

Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins

Published:2021-11-08 Issue:11 Volume:61 Page:5658-5672
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Yang Zongfan¹²^ORCID,Twidale Rebecca M.¹,Gervasoni Silvia¹³,Suardíaz Reynier¹^ORCID,Colenso Charlotte K.¹²,Lang Eric J. M.¹^ORCID,Spencer James²^ORCID,Mulholland Adrian J.¹^ORCID

Affiliation:

1. Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TH, U.K.

2. School of Cellular and Molecular Medicine, University of Bristol, Bristol BS8 1TD, U.K.

3. Department of Pharmaceutical Sciences, University of Milan, Via Mangiagalli, 25, I-20133 Milano, Italy

Funder

Engineering and Physical Sciences Research Council

National Institute of Allergy and Infectious Diseases

Royal Society of Chemistry

China Scholarship Council

Biotechnology and Biological Sciences Research Council

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01109

Reference77 articles.

1. Zinc through the Three Domains of Life

2. Exploring the Role and the Binding Affinity of a Second Zinc Equivalent in B. cereus Metallo-β-lactamase

3. Multiscale methods in drug design bridge chemical and biological complexity in the search for cures

4. Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity

5. First−Second Shell Interactions in Metal Binding Sites in Proteins: A PDB Survey and DFT/CDM Calculations

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