Comprehensive, Open-Source, and Automated Workflow for Multisite λ-Dynamics in Lead Optimization-Reference-Cited by-同舟云学术

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Comprehensive, Open-Source, and Automated Workflow for Multisite λ-Dynamics in Lead Optimization

Published:2024-02-01 Issue:3 Volume:20 Page:1465-1478
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Hu Renling¹²³^ORCID,Zhang Jintu¹,Kang Yu¹^ORCID,Wang Zhe¹,Pan Peichen¹^ORCID,Deng Yafeng³,Hsieh Chang-Yu¹,Hou Tingjun¹^ORCID

Affiliation:

1. Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China

2. Polytechnic Institute, Zhejiang University, Hangzhou 310058, Zhejiang, China

3. CarbonSilicon AI Technology Co., Ltd., Hangzhou 310018, Zhejiang, China

Funder

National Key Research and Development Program of China

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01154

Reference59 articles.

1. Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular Systems

2. Ligand Binding Affinities from MD Simulations

3. Calculation of Protein-Ligand Binding Affinities

4. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

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

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