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Comparative studies of IR spectra of deprotonated serine with classical and thermostated ring polymer molecular dynamics simulations
Here we report the vibrational spectra of deprotonated serine calculated from the classical molecular dynamics (MD) simulations and thermostated ring-polymer molecular dynamics (TRPMD) simulation with third-order density-functional tight-binding. In our earlier study [Inakollu and Yu, “A systematic...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Crystallographic Association
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8443303/ https://www.ncbi.nlm.nih.gov/pubmed/34549074 http://dx.doi.org/10.1063/4.0000124 |