Research Scientist
Rensselaer Polytechnic Institute
Namita Dube is a computational chemist with expertise in small molecule drug discovery, molecular dynamics, protein modeling and engineering. She is currently working as a Scientist at Rennselaer Polytechnic Institute, and is co-principal investigator on Anton-2, NIH-MIRA and AViDD grants for the following projects -
• Virtual screening of novel SAR Cov 2 and other viral 3CLpro/PLpro inhibitors, using Autodock and MD simulation
• Conformation state prediction and investigation of mechanism of antimicrobial drug transport by Integral Membrane Protein (MipA and SLC35F2) using Alphafold-2, homology modeling and Anton 2 MD.
• Investigation of intrinsic flexibility and stiffness in viral protein linkers using MD simulation, FRET and NMR.
2. Protein engineering and MD-NMR method development.