Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics-Reference-Cited by-同舟云学术

Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics

Published:2019-06-03 Issue:12 Volume:10 Page:3495-3499
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Capelli Riccardo¹²^ORCID,Carloni Paolo¹³^ORCID,Parrinello Michele⁴⁵⁶

Affiliation:

1. Computational Biomedicine (INM-9/IAS-5), Forschungszentrum Jülich, Wilhelm-Johnen-Straße, D-52425 Jülich, Germany

2. JARA-HPC, Forschungszentrum Jülich, D-54245 Jülich, Germany

3. Department of Physics, RWTH Aachen University, D-52078 Aachen, Germany

4. Department of Chemistry and Applied Biosciences, ETH Zürich, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino Switzerland

5. Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera Italiana (USI), Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino Switzerland

6. Istituto Italiano di Tecnologia, Via Morego 30, I-16163 Genova, Italy

Funder

Horizon 2020 Framework Programme

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.9b01183

Reference22 articles.

1. Mechanisms of Protein-Ligand Association and Its Modulation by Protein Mutations

2. Funnel metadynamics as accurate binding free-energy method

3. Escaping free-energy minima

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

5. Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations

Cited by 65 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. Reinforcing Tunnel Network Exploration in Proteins Using Gaussian Accelerated Molecular Dynamics;Journal of Chemical Information and Modeling;2024-08-15

2. Structural basis of the obligatory exchange mode of human neutral amino acid transporter ASCT2;Nature Communications;2024-08-03

3. Mechanism of phosphate release from actin filaments;Proceedings of the National Academy of Sciences;2024-07-09

4. Learning Protein–Ligand Unbinding Pathways via Single-Parameter Community Detection;Journal of Chemical Theory and Computation;2024-06-12

5. Understanding the Differences of Danusertib’s Residence Time in Aurora Kinases A/B: Dissociation Paths and Key Residues Identified using Conventional and Enhanced Molecular Dynamics Simulations;Journal of Chemical Information and Modeling;2024-06-10