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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...
Enregistré dans:
| Publié dans: | J Chem Theory Comput |
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| Auteurs principaux: | , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
American Chemical Society
2020
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| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7901649/ https://ncbi.nlm.nih.gov/pubmed/32374992 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00127 |
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