Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist Using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis-Reference-Cited by-同舟云学术

Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist Using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis

Published:2019-11-14 Issue:12 Volume:59 Page:5183-5197
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Lagarias Panagiotis¹,Barkan Kerry²,Tzortzini Eva¹,Stampelou Margarita¹,Vrontaki Eleni¹,Ladds Graham²^ORCID,Kolocouris Antonios¹^ORCID

Affiliation:

1. Division of Pharmaceutical Chemistry, Department of Pharmacy, School of Health Sciences, National and Kapodistrian University of Athens, Panepistimioupolis-Zografou, 15771 Athens, Greece

2. Department of Pharmacology, University of Cambridge, Tennis Court Road, Cambridge CB2 1PD, United Kingdom

Funder

State Scholarships Foundation

European Social Fund

Biotechnology and Biological Sciences Research Council

Leverhulme Trust

Chiesi Hellas

Publisher

American Chemical Society (ACS)

Subject

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

Link