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On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations
In many important processes in chemistry, physics, and biology the nuclear degrees of freedom cannot be described using the laws of classical mechanics. At the same time, the vast majority of molecular simulations that employ wide-coverage force fields treat atomic motion classically. In light of th...
| Autores principales: | , , , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
National Academy of Sciences
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6130346/ https://www.ncbi.nlm.nih.gov/pubmed/30127031 http://dx.doi.org/10.1073/pnas.1806064115 |