PhD, Flâneur, lover of science, pizza, wine, coffee, molecular simulation, protein & non-hyped AI

Science, Start-Ups, Food & Society

👨‍🔬 I’m a thinker musing between science, society, music & food. My current scientific work focuses on predicting kinetics associated with allosteric modulation and cryptic pocket opening using molecular dynamics simulations, Markov state modelling and enhanced sampling algorithms.

🧠 I am always look out for new ideas and how to amalgamate ideas from different fields. This comes from my belief that a great innovation happens when you cross pollinate ideas from fields which were not supposed to be together.

🤝 If you’ve read this much – let’s connect! I will be happy to discuss possible collaborations in the field of molecular dynamics, enhanced sampling, time series data analysis in context of biological macromolecules.

Postdoctoral Research Associate

Working with Prof. Greg Bowman at Washington University, St Louis, USA on kinetics and thermodynamics associated with aromatic ring flip mediated cryptic pocket opening in biomolecules using Markov state modelling & enhanced sampling.

Past Experiences

Doctoral Student at Lund University, Sweden
(2015 – 2020)
Worked with Prof. Pär Söderhjelm at Division of Biophysical Chemistry. Involved in undergraduate teaching and research.

My work revolved around understanding the role of water molecule in protein-ligand binding and understanding the role of aromatic ring flipping & transient loop opening in protein dynamics using molecular dynamics simulation and enhanced sampling. You can read my thesis here.

MS at University of KwaZulu-Natal, Durban, RSA
(2013 – 2015)
Carried out research on understanding effect of mutations in conformational dynamics of proteins, predicting binding pose and free energy using molecular docking, MM/GBSA and molecular dynamics simulations w Prof. Mahmoud Soliman. Graduated with Summa Cum Laude

Bachelor in Pharmacy at Birla Institute of Technology, Mesra, India
(2009 – 2013)
Co-founded “Open Source Drug Design and In-Silico Molecules” (2010-15)
Worked on organic synthesis of Methyl-4-(ethoxymethyl)-benzoate
Mentored multiple undergrads in the field of computer aided drug design who are established in top global universities.

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