I am a PhD. candidate doing molecular simulation. My background is Chemical Engineering but my PhD is in Biophysics.
I enjoy thermodynamics, statistical mechanics and aqueous solution chemistry.
My research involves both writing new Monte Carlo algorithms as well as using Molecular Dynamics codes for computer experiments. I focus almost exclusively on chemical potential calculations (obtained through Free Energy simulations). Chemical reactions and vapor-liquid equilibrium (VLE) are my main subjects to model.
Currently I am writing my own molecular dynamics code in the Julia language and will be integrating Quantum Mechanics into it so that it can do QM/MM. I am intrigued by alchemical free energies.
Member for 11 months
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