General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor-Reference-Cited by-同舟云学术

General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor

Published:2023-05-10 Issue:10 Volume:63 Page:3105-3117
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Calderón Jacqueline C.¹,Ibrahim Passainte²,Gobbo Dorothea³⁴,Gervasio Francesco Luigi³⁴⁵^ORCID,Clark Timothy¹^ORCID

Affiliation:

1. Computer-Chemistry-Center, Department of Chemistry and Pharmacy, Friedrich-Alexander-University Erlangen-Nuernberg, Naegelsbachstr. 25, 91052 Erlangen, Germany

2. Institute of Medical Physics and Biophysics, Faculty of Medicine, University of Leipzig, Leipzig 04107, Germany

3. Pharmaceutical Sciences, University of Geneva, CH1206 Geneva, Switzerland

4. Institute of Pharmaceutical Sciences of Western Switzerland, CH1206 Geneva, Switzerland

5. Chemistry Department, University College London, WC1H 0AJ London, U.K.

Funder

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

Partnership for Advanced Computing in Europe AISBL

Centro Svizzero di Calcolo Scientifico

Deutsche Forschungsgemeinschaft

Gauss Centre for Supercomputing

Friedrich-Alexander-Universit?t Erlangen-N?rnberg

Federal and Bavarian state authorities

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.3c00208

Reference62 articles.

1. Comprehensive repertoire and phylogenetic analysis of the G protein-coupled receptors in human and mouse

2. A ternary complex model explains the agonist-specific binding properties of the adenylate cyclase-coupled beta-adrenergic receptor.

3. Energy Landscapes as a Tool to Integrate GPCR Structure, Dynamics, and Function

4. The Molecular Basis of G Protein–Coupled Receptor Activation

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