Evaluating protein-ligand interactions with MD and QM
Dnr:
NAISS 2025/5-160
Type:
NAISS Medium Compute
Principal Investigator:
Ran Friedman
Affiliation:
Linnéuniversitetet
Start Date:
2025-04-01
End Date:
2026-04-01
Primary Classification:
10407: Theoretical Chemistry
Secondary Classification:
10408: Biochemistry
Tertiary Classification:
10405: Organic Chemistry
Webpage:
Allocation
Abstract
The main aim of this project is to analyse the binding energies of ligands (drugs or metal ions) within proteins by use of computational methods. This is carried out by executing and developing quantum mechanical methods to decompose the binding energy and by running molecular dynamics simulations.