
Post Doctoral Fellow
Dorothy Das
Computational Simulation
About me
Computational Structural Biologist and Postdoctoral Fellow at IASST-DST, Guwahati, with a PhD (Tezpur University, 2024) and 5+ years of experience in molecular dynamics simulation, protein modelling, and computational drug design. Author of 13 peer-reviewed publications across neurodegeneration, virology, and pharmacology. I offer students hands-on guidance in computational research methods, scientific writing, data interpretation, and building confidence as independent researchers.
Interests: My research interests lie at the intersection of computational biology, structural bioinformatics, and drug discovery, with a focus on understanding protein behaviour at the molecular level and identifying therapeutic targets. My doctoral work centred on α-Synuclein protein–membrane dynamics in Parkinson's disease, where I used molecular dynamics simulation to study how mutations and post-translational modifications alter protein conformation and aggregation — leading to extensive work on small-molecule inhibitors such as Squalamine and peptidomimetic compounds through virtual screening, molecular docking, DFT optimisation, and ADMET profiling. In my postdoctoral research, I have extended this to Alzheimer's disease, applying network pharmacology and MD simulation to explore plant-derived phytochemicals as neuroprotective agents. I have also contributed to infectious disease research, including SARS-CoV-2 spike protein dynamics and polyphenol-based antiviral screening, as well as in silico toxicology through work on phospholipase A2 inhibition. Across all these areas, my goal is to use computational tools to generate biologically meaningful, experimentally testable insights that accelerate drug discovery for diseases affecting millions of lives.
Skills
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