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Quantum-based machine learning and AI models to generate force field parameters for drug-like small molecules
Force fields for drug-like small molecules play an essential role in molecular dynamics simulations and binding free energy calculations. In particular, the accurate generation of partial charges on small molecules is critical to understanding the interactions between proteins and drug-like molecule...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9592901/ https://www.ncbi.nlm.nih.gov/pubmed/36304919 http://dx.doi.org/10.3389/fmolb.2022.1002535 |