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.
Life in Computational Biology 