Structure optimization/prediction of small molecules and macromolecules
Dnr:
NAISS 2023/22-336
Type:
NAISS Small Compute
Principal Investigator:
Madan Kumar Shankar
Affiliation:
Uppsala universitet
Start Date:
2023-10-01
End Date:
2024-10-01
Primary Classification:
10601: Structural Biology
Webpage:
Allocation
- Klemming at PDC: 500 GiB
- Crex 1 at UPPMAX: 128 GiB
- Rackham at UPPMAX: 2 x 1000 core-h/month
- Dardel at PDC: 2 x 1000 core-h/month
Abstract
In this project, I will use the computational resources for the protein structure prediction using Alpha fold. The small molecule structure optimization using the density functional theory using Gaussian software. Further, the other software's will be used to process X-ray diffraction images and visualize the molecular/protein structures.