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Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)
The restrained electrostatic potential (RESP) approach is a highly regarded and widely used method of assigning partial charges to molecules for simulations. RESP uses a quantum-mechanical method that yields fortuitous overpolarization and thereby accounts only approximately for self-polarization of...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8204736/ https://www.ncbi.nlm.nih.gov/pubmed/34136662 http://dx.doi.org/10.1038/s42004-020-0291-4 |