Improving the Potential of Mean Force and Nonequilibrium Pulling Simulations by Simultaneous Alchemical Modifications-Reference-Cited by-同舟云学术

Improving the Potential of Mean Force and Nonequilibrium Pulling Simulations by Simultaneous Alchemical Modifications

Published:2022-06-02 Issue:6 Volume:18 Page:3873-3893
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Reif Maria M.¹^ORCID,Zacharias Martin¹

Affiliation:

1. Center for Protein Assemblies (CPA), Physics Department, Chair of Theoretical Biophysics (T38), Technical University of Munich, Ernst-Otto-Fischer-Str. 8, Garching 85748, Germany

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c01194

Reference90 articles.

1. Molecular Docking and Structure-Based Drug Design Strategies

2. Molecular Recognition and Docking Algorithms

3. Simulating the Physical World

4. Advances in the calculation of binding free energies

5. Predicting Binding Free Energies: Frontiers and Benchmarks

Cited by 8 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. Do All Paths Lead to Rome? How Reliable is Umbrella Sampling Along a Single Path?;Journal of Chemical Theory and Computation;2024-07-22

2. Ligand Gaussian Accelerated Molecular Dynamics 3 (LiGaMD3): Improved Calculations of Binding Thermodynamics and Kinetics of Both Small Molecules and Flexible Peptides;Journal of Chemical Theory and Computation;2024-07-13

3. Ligand Gaussian accelerated Molecular Dynamics 3 (LiGaMD3): Improved Calculations of Binding Thermodynamics and Kinetics of Both Small Molecules and Flexible Peptides;2024-05-08

4. The Jarzynski binding free energy can effectively rank ligand-protein affinities in inadequate samplings;Chemical Physics Letters;2024-04

5. Efficient and accurate binding free energy calculation of Aβ_9–40 protofilament propagation;Proteins: Structure, Function, and Bioinformatics;2024-03-14