A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals-Reference-Cited by-同舟云学术

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A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals

Published:2023-06-07 Issue:23 Volume:14 Page:5432-5440
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Talbot Justin J.¹^ORCID,Chakraborty Romit¹²^ORCID,Shen Hengyuan¹^ORCID,Head-Gordon Martin¹³^ORCID

Affiliation:

1. Department of Chemistry, University of California, Berkeley, California 94720, United States

2. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

3. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

Funder

Division of Chemistry

Hydrogen and Fuel Cell Technologies Office

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.3c01397

Reference72 articles.

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

2. Free Energy Methods in Drug Discovery—Introduction

3. Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling

4. Cellular absorption of small molecules: free energy landscapes of melatonin binding at phospholipid membranes

5. The Free Energy Landscape of Small Molecule Unbinding

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