Functional Group Distributions, Partition Coefficients, and Resistance Factors in Lipid Bilayers Using Site Identification by Ligand Competitive Saturation-Reference-Cited by-同舟云学术

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Functional Group Distributions, Partition Coefficients, and Resistance Factors in Lipid Bilayers Using Site Identification by Ligand Competitive Saturation

Published:2021-04-30 Issue:5 Volume:17 Page:3188-3202
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lind Christoffer¹,Pandey Poonam¹,Pastor Richard W.²^ORCID,MacKerell Alexander D.¹^ORCID

Affiliation:

1. Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Baltimore, Maryland 21201, United States

2. Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States

Funder

National Heart, Lung, and Blood Institute

National Institutes of Health

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00089

Reference68 articles.

1. Molecular dynamics of water transport through membranes: Water from solvent to solute

2. In silico pharmacology: Drug membrane partitioning and crossing

3. Molecular simulation of nonfacilitated membrane permeation

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1. Enhancing SILCS-MC via GPU Acceleration and Ligand Conformational Optimization with Genetic and Parallel Tempering Algorithms;The Journal of Physical Chemistry B;2024-07-20

2. Combining SILCS and Artificial Intelligence for High-Throughput Prediction of the Passive Permeability of Drug Molecules;Journal of Chemical Information and Modeling;2023-09-08

3. Computer-Aided Drug Design: An Update;Methods in Molecular Biology;2022-11-30

4. Modeling the partitioning of amphiphilic molecules and co-solvents in biomembranes;Journal of Applied Crystallography;2022-10-14

5. Application of site-identification by ligand competitive saturation in computer-aided drug design;New Journal of Chemistry;2022

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