Assessing the Accuracy and Efficiency of Free Energy Differences Obtained from <i>Reweighted</i> Flow-Based Probabilistic Generative Models-Reference-Cited by-同舟云学术

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Assessing the Accuracy and Efficiency of Free Energy Differences Obtained from Reweighted Flow-Based Probabilistic Generative Models

Published:2024-07-10 Issue:14 Volume:20 Page:5913-5922
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Olehnovics Edgar¹,Liu Yifei Michelle²,Mehio Nada³,Sheikh Ahmad Y.³^ORCID,Shirts Michael R.⁴^ORCID,Salvalaglio Matteo¹^ORCID

Affiliation:

1. Thomas Young Centre and Department of Chemical Engineering, University College London, London WC1E 7JE, U.K.

2. Molecular Profiling and Drug Delivery, Research & Development, AbbVie Bioresearch Center, Worcester, Massachusetts 01605, United States

3. Molecular Profiling and Drug Delivery, Research & Development, AbbVie Inc, North Chicago, Illinois 60064, United States

4. University of Colorado Boulder, Boulder, Colorado 80309, United States

Funder

Engineering and Physical Sciences Research Council

AbbVie

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00520

Reference45 articles.

1. Predicting crystal form stability under real-world conditions

2. Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields

3. Free Energy Calculations

4. Capturing Entropic Contributions to Temperature-Mediated Polymorphic Transformations Through Molecular Modeling

5. New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres

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