Mechanistic Insights into Enzyme Catalysis from Explaining Machine-Learned Quantum Mechanical and Molecular Mechanical Minimum Energy Pathways
Author:
Affiliation:
1. Department of Chemistry, Center for Research Computing, Center for Drug Discovery, Design, and Delivery (CD4), Southern Methodist University, Dallas, Texas 75205, United States
Funder
Division of Chemistry
Publisher
American Chemical Society (ACS)
Subject
General Medicine
Link
https://pubs.acs.org/doi/pdf/10.1021/acsphyschemau.2c00005
Reference89 articles.
1. Machine learning for molecular and materials science
2. Applications of machine learning in drug discovery and development
3. Four Generations of High-Dimensional Neural Network Potentials
4. Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
5. Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces
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