Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions-Reference-Cited by-同舟云学术

Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions

Published:2023-10-19 Issue:43 Volume:145 Page:23620-23629
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Illarionov Alexey¹,Sakipov Serzhan¹^ORCID,Pereyaslavets Leonid¹,Kurnikov Igor V.¹,Kamath Ganesh¹,Butin Oleg¹,Voronina Ekaterina¹²,Ivahnenko Ilya¹,Leontyev Igor¹,Nawrocki Grzegorz¹^ORCID,Darkhovskiy Mikhail¹,Olevanov Michael¹³,Cherniavskyi Yevhen K.¹,Lock Christopher¹⁴^ORCID,Greenslade Sean¹,Sankaranarayanan Subramanian KRS⁵⁶^ORCID,Kurnikova Maria G.⁷^ORCID,Potoff Jeffrey⁸^ORCID,Kornberg Roger D.⁹,Levitt Michael⁹,Fain Boris¹^ORCID

Affiliation:

1. InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States

2. Lomonosov MSU, Skobeltsyn Institute of Nuclear Physics, Moscow, 119991, Russia

3. Lomonosov MSU, Dept. of Physics, Moscow, 119991, Russia

4. Department of Neurology and Neurological Sciences, Stanford University School of Medicine, Palo Alto, California 94304, United States

5. Center for Nanoscale Materials, Argonne National Lab, Argonne, Illinois 604391, United States

6. Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, Illinois 60607, United States

7. Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States

8. Department of Chemical Engineering and Materials Science, Wayne State University, Detroit, Michigan 48202, United States

9. Department of Structural Biology, Stanford University School of Medicine, Stanford, California 94304, United States

Funder

NSF

NeoTX, InterX

U.S. DOE, Office of Basic Energy Sciences

NIH

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/jacs.3c07628

Reference73 articles.

1. The Nobel Prize in Chemistry 2013 for the Development of Multiscale Models of Complex Chemical Systems: A Tribute to Martin Karplus, Michael Levitt and Arieh Warshel

2. Holy Grails for Computational Organic Chemistry and Biochemistry

3. Inhomogeneous Electron Gas

4. Self-Consistent Equations Including Exchange and Correlation Effects

5. On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods

Cited by 11 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Synergistic Integration of Physical Embedding and Machine Learning Enabling Precise and Reliable Force Field;Journal of Chemical Theory and Computation;2024-09-12

2. Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design;Current Opinion in Structural Biology;2024-08

3. FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials;The Journal of Chemical Physics;2024-07-25

4. Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach;Journal of Chemical Theory and Computation;2024-06-14

5. The Determination of Free Energy of Hydration of Water Ions from First Principles;Journal of Chemical Theory and Computation;2024-06-06