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.

Senior Scientist

Working at Redesign Science, a NY based startup in the interface of machine learning and molecular simulation.

Postdoctoral Research Associate

I have worked with Prof. Greg Bowman at University of Pennsylvania, USA on kinetics and thermodynamics associated with aromatic ring flip mediated cryptic pocket opening in biomolecules using Markov state modelling & enhanced sampling.

Past: Washington University in St. Louis (July 2021-August 2022) w Greg Bowman

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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