Free Energy Calculations Using the Movable Type Method with Molecular Dynamics Driven Protein–Ligand Sampling-Reference-Cited by-同舟云学术

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Free Energy Calculations Using the Movable Type Method with Molecular Dynamics Driven Protein–Ligand Sampling

Published:2022-10-25 Issue:22 Volume:62 Page:5645-5665
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Liu Wenlang¹,Liu Zhenhao¹,Liu Hao²,Westerhoff Lance M.³,Zheng Zheng¹³^ORCID

Affiliation:

1. School of Chemistry, Chemical Engineering and Life Science, Wuhan University of Technology, 122 Luoshi Road, Wuhan430070, PR China

2. School of Mechanical and Electronic Engineering, Wuhan University of Technology, 122 Luoshi Road, Wuhan430070, PR China

3. QuantumBio Inc., State College, Pennsylvania16801, United States

Funder

National Natural Science Foundation of China

National Institute of General Medical Sciences

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.2c00278

Reference56 articles.

1. Virtual screening: an endless staircase?

2. Computational Methods in Drug Discovery

3. Novel Approach for Efficient Pharmacophore-Based Virtual Screening: Method and Applications

4. Using Free Energy of Binding Calculations To Improve the Accuracy of Virtual Screening Predictions

5. Applying thermodynamic profiling in lead finding and optimization

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