SUPR
Storage for Computational Medicinal Chemistry
Dnr:

NAISS 2024/23-164

Type:

NAISS Small Storage

Principal Investigator:

Henning Henschel

Affiliation:

Uppsala universitet

Start Date:

2024-04-01

End Date:

2025-04-01

Primary Classification:

30103: Medicinal Chemistry

Allocation

Abstract

This storage is designated as intermittant storage for raw data produced in computational chemistry projects at the Department of Medicinal Chemistry. In terms of data volume, the majority of the data will origin from molecular dynamics (free energy perturbation) simulations that are carried out both locally at the department and within the project Computational Medicinal Chemistry (currently NAISS 2023/5-377; new proposal NAISS 2024/5-123). Other data sources are quantum chemical simulations, molecular docking and related machine leraning simulations.