The Free Energy Landscape of GABA Binding to a Pentameric Ligand-Gated Ion Channel and Its Disruption by Mutations-Reference-Cited by-同舟云学术

The Free Energy Landscape of GABA Binding to a Pentameric Ligand-Gated Ion Channel and Its Disruption by Mutations

Published:2016-06-09 Issue:7 Volume:12 Page:3398-3406
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Comitani Federico¹,Limongelli Vittorio²³,Molteni Carla¹

Affiliation:

1. Department of Physics, King’s College London, Strand, London WC2R 2LS, United Kingdom

2. Universitá della Svizzera Italiana (USI), Faculty of Informatics, Institute of Computational Science - Center for Computational Medicine in Cardiology, via G. Buffi 13, CH-6900 Lugano, Switzerland

3. Department of Pharmacy, University of Naples “Federico II”, via D. Montesano 49, I-80131 Naples, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00303

Reference40 articles.

1. Ligand-Gated Ion Channels: New Insights into Neurological Disorders and Ligand Recognition

2. Prediction of protein–ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations

3. Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

4. Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

5. Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions

Cited by 39 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Molecular cloning, functional characterization and differential expression of two novel GABA_AR‐like subunits from red swamp crayfish Procambarus clarkii;European Journal of Neuroscience;2024-09-14

2. Inhibition mechanism of testis-expressed gene 14 (TEX14) in cytokinetic abscission: Well-tempered metadynamics simulation studies;The Journal of Chemical Physics;2023-07-06

3. Metadynamics simulations for the investigation of drug loading on functionalized inorganic nanoparticles;Nanoscale;2023

4. Study of tyramine-binding mechanism and insecticidal activity of oil extracted from Eucalyptus against Sitophilus oryzae;Frontiers in Chemistry;2022-09-23

5. Structural and dynamic mechanisms of GABAA receptor modulators with opposing activities;Nature Communications;2022-08-06