Model Heat Shock 90 Protein
URMI ROY
urmi@clarkson.edu

 

 

 

 

 

 

 

 

 

 

 

 

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Protein Modeling and Protein Chemistry
Protein Dynamics and Protein Simulations


Research Interests

My current research interest is in the field of Structural Biology, and I am particularly interested in Protein Chemistry and Protein Modeling. My research focuses mostly on the molecular interactions between ligands and receptors, and I am interested in exploring their applications for innovative drug discovery. The specific aspects of my ongoing research are:

  • Modeling of Receptor Proteins
  • Protein-Peptide/Protein-Protein Docking
  • Identification of Ligand-Receptor Interactions at the Interface
  • Solvation Effect (Explicit Solvation and Molecular Dynamics Simulation)
  • Protein-Protein Interaction (PPI): Identification of Potential Receptor Protein using PPI Network
  • Educational Protein Modeling for Undergraduates
  • Metalloproteins and Implications of Metal ions in Biological Systems
  • Structural Immunology (computational) and Immunoinformatics
              o Structural Biology of SARS-CoV-2: original strain, variants and subvariants
              o Virus Structure
              o Host-Virus Interactions
              o Immunomodulatory and Proinflammatory Cytokines:
                Implications in Cellular Signalling Processes

Structure based Computational Immunology and Immunoinformatics

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C

A. Ribbon diagram of WT SARS-CoV-2 RBD bound ACE receptor in 6M0J.PDB.
B. Hydrophobic surface of Ile313, a critical residue in Fas chain.
C. Molecular Dynamics simulation of solvated Fas-FADD pair complex (water molecules are not displayed).

Estrogen Receptor with backbone and sidechain

vdw contact


Metalloproteins and Implications of Metal ions in Biological Systems


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A. Structure of 1OSD.PDB, an oxidized form of Mercury binding protein, MerP.
B. Neighbor residues of zinc within SARS-CoV-2 receptor of 6M0J.PDB.