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...

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Detalles Bibliográficos
Autores principales: Inakollu, V. S. Sandeep, Yu, Haibo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Crystallographic Association 2021
Materias:
ARTICLES
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

Internet

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

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