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Autor:
V. S. Sandeep Inakollu, Haibo Yu
Publikováno v:
Structural Dynamics
Structural Dynamics, Vol 8, Iss 5, Pp 054101-054101-10 (2021)
Structural Dynamics, Vol 8, Iss 5, Pp 054101-054101-10 (2021)
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e0d2b14ca139341f67835c8eafb8887
https://doi.org/10.33774/chemrxiv-2021-b5c49
https://doi.org/10.33774/chemrxiv-2021-b5c49