Title:	Dynamical vibrational spectra of biomolecules
DNr:	SNIC 2021/5-369
Project Type:	SNIC Medium Compute
Principal Investigator:	Vitali Zhaunerchyk <xzhavi@gu.se>
Affiliation:	Göteborgs universitet
Duration:	2021-08-30 – 2022-09-01
Classification:	10302
Homepage:	https://www.gu.se/forskning/gasfasspektroskopi-av-biomolekyler-molekylaggregat-och-kluster
Keywords:

Abstract

Vibrational transition energies in molecules are traditionally predicted statically, meaning from truncated Hellman-Feynman forces around equilibrium conformations. Static methods have several limitations, namely systematic overprediction of energies, independence of temperature, and inability to handle ergodic systems with multiple minima. In the last decade these limitations have been overcome using dynamical spectroscopy, in which the transition intensities are found using using Fermi Golden Rule on a density of states estimated from Born-Oppenheimer molecular dynamics. Such dynamics come with a significant computational cost, and so it is imperative to investigate ways of saving time. We intend to first study how numerical parameters affect runtime and convergence on small biomolecules, and then move onto larger systems such as peptides.