Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel-Reference-Cited by-同舟云学术

Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel

Published:2021-02-04 Issue:3 Volume:17 Page:1726-1741
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ngo Van¹²,Li Hui³,MacKerell Alexander D.⁴^ORCID,Allen Toby W.⁵^ORCID,Roux Benoît³^ORCID,Noskov Sergei¹^ORCID

Affiliation:

1. Centre for Molecular Simulation, Department of Biological Sciences, University of Calgary, Calgary, Alberta T2N1N4, Canada

2. Center for Nonlinear Studies, Los Alamos National Lab, Los Alamos, New Mexico 87544, United States

3. Department of Biochemistry and Molecular Biology, University of Chicago, Chicago, Illinois 60637, United States

4. Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States

5. School of Science, RMIT University, Melbourne, VIC 3001, Australia

Funder

Los Alamos National Laboratory

National Health and Medical Research Council

Australian Research Council

Natural Sciences and Engineering Research Council of Canada

National Institutes of Health

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00968

Reference125 articles.

1. Ion-selective properties of a small ionophore in methanol studied by free energy perturbation simulations

2. Theoretical and computational models of biological ion channels

3. Selective ion binding and transport by membrane proteins – A computational perspective

Cited by 29 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. Metadynamics simulations reveal mechanisms of Na+ and Ca2+ transport in two open states of the channelrhodopsin chimera, C1C2;PLOS ONE;2024-09-06

2. Quantifying Induced Dipole Effects in Small Molecule Permeation in a Model Phospholipid Bilayer;The Journal of Physical Chemistry B;2024-07-22

3. A non-B DNA binding peptidomimetic channel alters cellular functions;Nature Communications;2024-06-20

4. Efficient Sampling of Cavity Hydration in Proteins with Nonequilibrium Grand Canonical Monte Carlo and Polarizable Force Fields;Journal of Chemical Theory and Computation;2024-02-28

5. Computational drug development for membrane protein targets;Nature Biotechnology;2024-02