NAISS
SUPR
NAISS Projects
SUPR
Investigate Phototransition with MD simulations
Dnr:

NAISS 2025/22-1189

Type:

NAISS Small Compute

Principal Investigator:

Anna-Lena Fischer

Affiliation:

Uppsala universitet

Start Date:

2025-09-03

End Date:

2026-10-01

Primary Classification:

10610: Bioinformatics and Computational Biology (Methods development to be 10203)

Allocation

Abstract

After successfully conducting Molecular Dynamics Simulations of different states along the dark reversion of phytochromes determined by cryoEM we want to further explore the phototransition/dark reversion of phytochromes and validate experimental results from cryo electron microscopy and time resolved spectroscopy with the help of enhanced sampling techniques. This would elevate the study tremendously, as it combines computational methods with experiments to shed light on the chemical mechanism.