Calculations of Absolute Free Energies, Enthalpies, and Entropies for Drug Binding-Reference-Cited by-同舟云学术

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Calculations of Absolute Free Energies, Enthalpies, and Entropies for Drug Binding

Published:2024-03-27 Issue:7 Volume:20 Page:2812-2819
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Summa Christopher M.¹,Langford Dillon P.²,Dinshaw Sam H.²,Webb Jennifer²,Rick Steven W.²^ORCID

Affiliation:

1. Department of Computer Science, University of New Orleans, New Orleans, Louisiana 70148, United States

2. Department of Chemistry, University of New Orleans, New Orleans, Louisiana 70148, United States

Funder

University of New Orleans

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00057

Reference77 articles.

1. Free Energy Methods in Drug Design: Prospects of “Alchemical Perturbation” in Medicinal Chemistry

2. Recent Developments in Free Energy Calculations for Drug Discovery

3. Predicting Binding Free Energies: Frontiers and Benchmarks

4. Do enthalpy and entropy distinguish first in class from best in class?

5. The Molecular Origin of Enthalpy/Entropy Compensation in Biomolecular Recognition

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