Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape-Reference-Cited by-同舟云学术

Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape

Published:2019-03-18 Issue:4 Volume:59 Page:1515-1528
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Basciu Andrea¹,Malloci Giuliano¹^ORCID,Pietrucci Fabio²^ORCID,Bonvin Alexandre M. J. J.³^ORCID,Vargiu Attilio V.¹³^ORCID

Affiliation:

1. Dipartimento di Fisica, Università di Cagliari, Cittadella Universitaria, I-09042 Monserrato (CA), Italy

2. Sorbonne Université, Muséum National d’Histoire Naturelle, UMR CNRS 7590, IRD, Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, IMPMC, F-75005 Paris, France

3. Bijvoet Center for Biomolecular Research, Faculty of Science - Chemistry, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands

Funder

FP7 Joint Technology Initiatives

H2020 Research Infrastructures

Regione Autonoma della Sardegna

Publisher

American Chemical Society (ACS)

Subject

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

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jcim.8b00730

Reference112 articles.

1. Understanding the challenges of protein flexibility in drug design

2. Molecular Recognition of Protein−Ligand Complexes: Applications to Drug Design

3. Insights into Protein–Ligand Interactions: Mechanisms, Models, and Methods

4. Role of Molecular Dynamics and Related Methods in Drug Discovery

5. Molecular dynamics-driven drug discovery: leaping forward with confidence

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