Momentum removal to obtain the position‐dependent diffusion constant in constrained molecular dynamics simulation-Reference-Cited by-同舟云学术

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Momentum removal to obtain the position‐dependent diffusion constant in constrained molecular dynamics simulation

Published:2021-08-18 Issue:30 Volume:42 Page:2136-2144
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Fujimoto Kazushi¹^ORCID,Nagai Tetsuro²^ORCID,Yamaguchi Tsuyoshi³^ORCID

Affiliation:

1. Department of Materials Chemistry, Graduate School of Engineering Nagoya University Nagoya Japan

2. Department of Advanced Materials Science, Graduate School of Frontier Sciences The University of Tokyo Kashiwa Japan

3. Department of Materials Process Engineering, Graduate School of Engineering Nagoya University Nagoya Japan

Funder

Japan Society for the Promotion of Science

Ministry of Education, Culture, Sports, Science and Technology

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26742

Reference45 articles.

1. Free energy profile of permeation of Entecavir through Hepatitis B virus capsid studied by molecular dynamics calculation

2. Permeability across lipid membranes

3. Molecular simulation of nonfacilitated membrane permeation

4. Molecular Dynamics Simulations of Membrane Permeability

5. Dynamics of water and solute transport in polymeric reverse osmosis membranes via molecular dynamics simulations

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1. Deterministic Path Search Algorithm on Free-Energy Landscape Using Random Grids;Journal of the Physical Society of Japan;2024-08-15

2. Estimating Position-Dependent and Anisotropic Diffusivity Tensors from Molecular Dynamics Trajectories: Existing Methods and Future Outlook;Journal of Chemical Theory and Computation;2024-05-30

3. Passive permeability controls synthesis for the allelochemical sorgoleone in sorghum root exudate;Phytochemistry;2024-01

4. Plant Terpenoid Permeability through Biological Membranes Explored via Molecular Simulations;The Journal of Physical Chemistry B;2023-01-30

5. Molecular simulation of lignin-related aromatic compound permeation through gram-negative bacterial outer membranes;Journal of Biological Chemistry;2022-12

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