Nanobio microfibers

Cellulose nanofibers are widely used in medical materials, aerodynamic structures, and building industries. The lightness and heat-resistance are the most significant features of these nanofibers that result from the molecular mechanism of their assembly. Yet the molecular mechanism of the fibers assembly that leads to large building units that are used in cell wall or …

Nanoparticle vaccine

In regard to finding treatment strategies for managing the SARS-CoV-2 outbreak, nanoparticle vaccines are currently the most effective vaccines against this virus. Ferritin-based vaccines such as ferritin-RBD vaccines in SARS-CoV-2 cause not only a stable antibody response but also a long-term response in the body. However, the atomistic structural mechanism of this complex is not …

SARS-CoV-2 infectivity

ORF8 of SARS-CoV-2 as a promising target protein for COVID 19 treatment; Open Reading Frame 8 (ORF 8 as a unique protein is known to play key roles in host immune regulation and immune evasion Most striking of them are interaction with Major Histocompatibility Complex 1 (MHC 1), Interleukin 6 production and, the antagonistic effect …

Immune response; IL-1 family of cytokines

IL-1 family of cytokines are key proteins in the regulation of the immune response. IL-1 Receptor Type I (IL-1RI) is their major receptor for triggering the immune responses upon stress and injury. Receptor Type II is an orphan receptor that is homologous to IL-1RI and binds to similar cytokines. I use molecular modelling to study …

Cancer; ErbB tyrosine kinases

ErbB receptors are tyrosine kinase glycoproteins, overexpressed in several cancers. Their activation triggers various signaling cascades in the cytosol associated with cell proliferation and differentiation. ErbB receptors are activated by binding of growth hormone to their extracellular domain. Activated ErbB receptors form a back to back extended dimer on the cell surface. Various antibodies have …

Research Interest

I am interested in the application of atomistic and coarse-grained molecular dynamics simulations to investigate protein-ligand interactions. I am also interested in: virtual screening, peptide modification, structural drug design by involving post-translational modifications specifically glycosylation, molecular docking and binding free energy calculations of protein-ligand complexes. I would like to work in close collaboration with other …