Repulsive Soft-Core Potentials for Efficient Alchemical Free Energy Calculations-Reference-Cited by-同舟云学术

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Repulsive Soft-Core Potentials for Efficient Alchemical Free Energy Calculations

Published:2020-06-19 Issue:8 Volume:16 Page:4776-4789
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Li Yaozong¹²,Nam Kwangho¹³^ORCID

Affiliation:

1. Department of Chemistry, Umeå University, SE-901 87 Umeå, Sweden

2. Department of Biochemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland

3. Department of Chemistry and Biochemistry, University of Texas at Arlington, Arlington, Texas 76019-0065, United States

Funder

Vetenskapsr?det

University of Texas at Arlington

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.0c00163

Reference95 articles.

1. Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database

2. Solvation free energies of amino acid side chain analogs for common molecular mechanics water models

3. Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins

4. Ion Solvation Thermodynamics from Simulation with a Polarizable Force Field

5. Theoretical study of the binding profile of an allosteric modulator NS-1738 with a chimera structure of the α7 nicotinic acetylcholine receptor

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1. Enhancing torsional sampling using fully adaptive simulated tempering;The Journal of Chemical Physics;2024-04-19

2. Effect of Scaling the Electrostatic Interactions on the Free Energy of Transfer of Azurin from Water to Lipid Membrane Determined by Coarse-Grained Simulations;Pertanika Journal of Science and Technology;2023-09-08

3. Molecular Simulations of Conformational Transitions within the Insulin Receptor Kinase Reveal Consensus Features in a Multistep Activation Pathway;The Journal of Physical Chemistry B;2023-06-26

4. Accurate Binding Free Energy Method from End-State MD Simulations;Journal of Chemical Information and Modeling;2022-08-16

5. Recent developments in multiscale free energy simulations;Current Opinion in Structural Biology;2022-02

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