Tim Hempel

[Frank Noe @FrankNoeBerlin]

Tweeps - news! I'll join @MSFTResearch as research manager starting Oct 1st, opening a new AI4Science Lab in beautiful Berlin! We'll focus on fundamental challenges between #MachineLearning & #Physics/#Chemistry. We'll start at Alexanderplatz, and we'll hire at all levels! 🧵

[Tim Hempel @tmhmpl]

Thanks @smnlssn, always happy to collaborate!

[Simon Olsson @smnlssn]

The final version of our survey on Markov Field Models (umbrella term for IMD, DGM, etc) for scalable molecular kinetics is available now in COSB: https://t.co/P5LsoYn8C4 thanks to @tmhmpl and @FrankNoeBerlin for a great collaboration on this!

[Simon Olsson @smnlssn]

Check out our tour de force in cutting edge relaxation dispersion NMR and Markov modeling to characterize protein-protein association and recognition. So many hours and years went into this! Thrilled to see it out finally!

[Tim Hempel @tmhmpl]

Excited to share our new review preprint about Markov Field Models! https://t.co/vRpyZLM5JA This might be the last paper of my PhD (did I say that before?) @FrankNoeBerlin @smnlssn

[Frank Noe @FrankNoeBerlin]

@andreasmardt & @tmhmpl have developed the #MachineLearning approach iVAMPnet: decompose macromolecules into dynamically independent subunits & describe each by a Markov State Model. With @CecClementi. 🧵⬇️

https://t.co/6Ti3ZYVzW3

[Machine Learning: Science and Technology @MLSTjournal]

Great new work by @FrankNoeBerlin @eigensteve @andreasmardt @brookehus @tmhmpl et al @FU_Berlin @ME_at_UW @uwengineering @phybiofunc - '#Deeptime: a #Python library for #machinelearning dynamical models from #timeseries...' - https://t.co/fdGDkVQrxw #fluids #compchem #dynamics

[struc2drug @struc2drug]

Join our next @struc2drug seminar on Thursday at 15:00 (CET)!
@Guille_PH and @tmhmpl will discuss with us how to guide GPCR and SARS-CoV-2 research by deciphering interaction profiles with MD simulations.

Find more details on https://t.co/E5YCTDQNVh

[Frank Noe @FrankNoeBerlin]

Working towards computing kinetics for large biomolecules with independent Markov decomposition. @tmhmpl championed this work, big shoutout to the team Mauricio del Razo, @CTLeeRes @RommieAmaro @biobryn.

So happy to have a paper with you Rommie!

https://t.co/a050HAHaoA

[Frank Noe @FrankNoeBerlin]

The protein TMPRSS2 is a great COVID-19 drug target, but we have no experimental structure. Here we provide the as-yet most advanced equilibrium structure model and study how two drug candidates, camostat and nafamostat work.

https://t.co/5tvshGaoIU

[Simon Olsson @smnlssn]

New cool pre-print from @tmhmpl #NuriaPlattner and @FrankNoeBerlin on characterizing couplings between local Markov models of proteins using transfer entropy https://t.co/s3CTrsmm2O

[Frank Noe @FrankNoeBerlin]

Interested in a Markov modeling training camp? Register to the MSM + PyEMMA course in February at FU Berlin:

https://t.co/fvYpos2WLl