Molecular Dynamics with Very Large Time Steps for the Calculation of Solvation Free Energies-Reference-Cited by-同舟云学术

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Molecular Dynamics with Very Large Time Steps for the Calculation of Solvation Free Energies

Published:2020-11-16 Issue:12 Volume:16 Page:7314-7327
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Abreu Charlles R. A.¹^ORCID,Tuckerman Mark E.²³⁴^ORCID

Affiliation:

1. Chemical Engineering Department, Escola de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ 21941-909, Brazil

2. Department of Chemistry, New York University, New York, New York 10003, United States

3. Courant Institute of Mathematical Sciences, New York University, New York, New York 10012, United States

4. NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China

Funder

Division of Chemistry

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00698

Reference83 articles.

1. FreeSolv: a database of experimental and calculated hydration free energies, with input files

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

3. Alchemical free energy methods for drug discovery: progress and challenges

4. Perspective: Alchemical free energy calculations for drug discovery

5. Advancing Drug Discovery through Enhanced Free Energy Calculations

Cited by 5 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. Speeding-up Hybrid Functional-Based Ab Initio Molecular Dynamics Using Multiple Time-stepping and Resonance-Free Thermostat;Journal of Chemical Theory and Computation;2023-11-07

2. A New Formulation for the Concerted Alchemical Calculation of van der Waals and Coulomb Components of Solvation Free Energies;Journal of Chemical Theory and Computation;2022-10-03

3. Recent Advances in First-Principles Based Molecular Dynamics;Accounts of Chemical Research;2022-01-13

4. Multiple timescale molecular dynamics with very large time steps: avoidance of resonances;The European Physical Journal B;2021-11

5. Hamiltonian based resonance-free approach for enabling very large time steps in multiple time-scale molecular dynamics;Molecular Physics;2021-05-10

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