Title:	Gas-phase simulations of sHSP16
DNr:	NAISS 2025/22-1209
Project Type:	NAISS Small Compute
Principal Investigator:	Stijn De Schepper <stijn.de.schepper@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2025-09-08 – 2026-10-01
Classification:	10408
Keywords:

Abstract

To asses the behaviour in the gas-phase, as experienced in MS experiments, MD simulations are performed in GROMACS. I'll make use of a modified version of GROMACS (GROMACS-FMM) to swiftly and accurately calculate the stronger electrostatic interactions in gas-phase proteins. Additionally, to understand protein unfolding during CIU experiments, proteins are simulated at increasing temperatures and different charge states.