yup, we used PME for non-bonded calculations in our simulations and to calculate things like electric potentials. I finished a biophysics phd back in 2020 and focused mainly on fluid flow.
Pretty cool, what're you up to now?
Pretty cool, what're you up to now?
i saw some of your other comments about being at google. did you touch jax-md at all?
My work mostly predated tensorflow and was much more about massive-scale embarassingly parallel computing, and produced some interesting large-scale results from MD and protein folding.
https://www.nature.com/articles/nchem.1821 https://onlinelibrary.wiley.com/doi/full/10.1002/pro.2389
I'm very familiar with the first paper, the second author was on my committee.
so what does a cloud migration at a biotech company mean?
is it sort of a standard orchestrator + warehouse/lakehouse + distributed compute + cicd tools stack?
Ideally, yes, exactly. Except there are 100 orchestrators, 100 small local warehouses, and CI/CD is mostly jenkins.
Some things get forklifted over. I'm not trying to push people to adopt cloud native practices, just move them off physical onprem resources. Even that is a challenge because of data gravity.