Perturbation Free-Energy Toolkit: An Automated Alchemical Topology Builder-Reference-Cited by-同舟云学术

Perturbation Free-Energy Toolkit: An Automated Alchemical Topology Builder

Published:2021-08-20 Issue:9 Volume:61 Page:4382-4390
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Petrov Drazen¹^ORCID

Affiliation:

1. Department of Material Sciences and Process Engineering, Institute of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences Vienna, Muthgasse 18, A-1190 Vienna, Austria

Funder

Peter und Traudl Engelhorn Stiftung

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c00428

Reference66 articles.

1. Annual Reports in Computational Chemistry;Shirts M. R.,2007

2. Protein Thermostability Calculations Using Alchemical Free Energy Simulations

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

4. Efficient and Accurate Free Energy Calculations on Trypsin Inhibitors

5. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

Cited by 12 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. Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery;Journal of Chemical Information and Modeling;2024-07-02

2. Applications of Free-Energy Calculations to Biomolecular Processes. A Collection;The Journal of Physical Chemistry B;2024-04-11

3. Applications of Free-Energy Calculations to Biomolecular Processes. A Collection;Journal of Chemical Information and Modeling;2024-04-08

4. Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations;Journal of Chemical Theory and Computation;2024-02-08

5. Binding Free Energy Calculations in Drug Discovery;Computational Drug Discovery;2024-01-19