Title:	Analysis of Experimental Data with MD Simulations
DNr:	NAISS 2025/22-80
Project Type:	NAISS Small Compute
Principal Investigator:	Lukas Grunewald <lukas.grunewald@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2025-02-10 – 2026-03-01
Classification:	10610
Homepage:	https://www.westenhofflab.net/
Keywords:

Abstract

Molecular Dynamics (MD) simulations can be used to complement experimental data and proved to be powerful tools to aid to solve and validate structures and dynamics of proteins. By combining these two methods with experimental data, they can prove previously unexplained changes and behaviors in proteins. For my project, I would like to redo some MD simulations of phytochromes that have been resolved by time-resolved crystallography. The MD simulations have already been performed, but more replicas have to be calculated. Furthermore, the MD simulations should still be stored on the cluster, before I upload them on a new server when the paper gets accepted.