Dr. Swati More

Computational methods are required in virtually all of this group's projects, but one project has an entire Specific Aim dedicated to computational analysis/screening for ligand-protein interactions. This requires the use of software packages available through MSI. Specifically: 

• After PDB cleanup with PDBtools (or manually), Schrödinger's Maestro suite and its consitutent modules will be used.
• Significant work will focus on ab initio and/or semi-empirical methods for analyzing metal ion-ligand complexes. The researchers use Gaussian to a good extent.
• A separate, but related, project requires the use of the Insight 2 suite. The group will then use Discover modules for MD-simulation annealing simulations and binding predictions.