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Semiclassical Vibrational Spectroscopy of Biological Molecules Using Force Fields
[Image: see text] Semiclassical spectroscopy is a practical way to get an accurately approximate quantum description of spectral features starting from ab initio molecular dynamics simulations. The computational bottleneck for the method is represented by the cost of ab initio potential, gradient, a...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7901649/ https://www.ncbi.nlm.nih.gov/pubmed/32374992 http://dx.doi.org/10.1021/acs.jctc.0c00127 |