Effect of Intercalated Water on Potassium Ion Transport through Kv1.2 Channels Studied via On-the-Fly Free-Energy Parametrization-Reference-Cited by-同舟云学术

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Effect of Intercalated Water on Potassium Ion Transport through Kv1.2 Channels Studied via On-the-Fly Free-Energy Parametrization

Published:2018-03-23 Issue:5 Volume:14 Page:2743-2750
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Paz S. Alexis¹²^ORCID,Maragliano Luca³,Abrams Cameron F.⁴^ORCID

Affiliation:

1. Universidad Nacional de Córdoba, Facultad de Ciencias Químicas, Departamento de Química Teórica y Computacional, Córdoba, Argentina

2. INFIQC, CONICET, X5000HUA, Córdoba, Argentina

3. Center for Synaptic Neuroscience and Technology, Fondazione Istituto Italiano di Tecnologia, 16132 Genoa, Italy

4. Department of Chemical and Biological Engineering, Drexel University, Philadelphia, Pennsylvania 19104, United States

Funder

Division of Materials Research

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00024

Reference53 articles.

1. Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration

2. Single-sweep methods for free energy calculations

3. Blue Moon Sampling, Vectorial Reaction Coordinates, and Unbiased Constrained Dynamics

4. On-the-fly free energy parameterization via temperature accelerated molecular dynamics

5. Free Energy and Hidden Barriers of the β-Sheet Structure of Prion Protein

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2. Molecular Dynamics Simulations of Ion Permeation in Human Voltage-Gated Sodium Channels;Journal of Chemical Theory and Computation;2023-04-28

3. Fast and Accurate Multidimensional Free Energy Integration;Journal of Chemical Theory and Computation;2021-10-19

4. Characterization of amorphous LixSi structures from ReaxFF via accelerated exploration of local minima;Physical Chemistry Chemical Physics;2021

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