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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...
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| Опубликовано в: : | Commun Chem |
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| Главные авторы: | , , , , , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
Nature Publishing Group UK
2020
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8204736/ https://ncbi.nlm.nih.gov/pubmed/34136662 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s42004-020-0291-4 |
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