Title:	Ligand-enzyme modelling using Schrödinger software
DNr:	NAISS 2025/22-1111
Project Type:	NAISS Small Compute
Principal Investigator:	Jonas Nilsson <jonas.a.nilsson@surgery.gu.se>
Affiliation:	Göteborgs universitet
Duration:	2025-08-22 – 2026-09-01
Classification:	30103
Keywords:

Abstract

The lab is interested in designing novel drugs targeting cancer cells while sparing normal cells. A host of ligands have been collected that will be modified by medicinal chemistry. To ensure the ligand:enzyme interactions are not destroyed by the modifications, molecular modeling using the Schrödinger suite will be performed. We will perform molecular dynamic stimulations and MMGBSA free energy calculations to evaluate the ligand and protein interaction. To enhance the programs' speed and hence capacity we request access to the supercomputing powers of Tetralith.