Tim Hempel retweeted
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! 🧵
As we advance Microsoft Research's AI4Science initiative, we’re opening a lab in Berlin. Learn more from Chris Bishop, Technical Fellow & Director, & Frank Noé, our new Partner Research Manager, as they discuss the fifth paradigm of scientific discovery. ms.spr.ly/6015j782z
Thanks @smnlssn, always happy to collaborate!
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: authors.elsevier.com/c/1fol4… thanks to @tmhmpl and @FrankNoeBerlin for a great collaboration on this!
Tim Hempel retweeted
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!
How do proteins specifically recognize many different partners? Our recent paper in @NatureComms shows that the answer is conformational selection in case of ubiquitin binding SH3 domain. @smnlssn @kreauniversity @mpi_nat nature.com/articles/s41467-0…
Excited to share our new review preprint about Markov Field Models! arxiv.org/abs/2206.11620 This might be the last paper of my PhD (did I say that before?) @FrankNoeBerlin @smnlssn
Tim Hempel retweeted
@andreasmardt & @tmhmpl have developed the #MachineLearning approach iVAMPnet: decompose macromolecules into dynamically independent subunits & describe each by a Markov State Model. With @CecClementi. 🧵⬇️
biorxiv.org/content/10.1101/…
Tim Hempel retweeted
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...' - bit.ly/3rPRHvn #fluids #compchem #dynamics
Tim Hempel retweeted
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 volkamerlab.org/outreach/str…
Tim Hempel retweeted
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!
biorxiv.org/content/10.1101/…
Tim Hempel retweeted
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.
biorxiv.org/cgi/content/shor…
Tim Hempel retweeted
New cool pre-print from @tmhmpl #NuriaPlattner and @FrankNoeBerlin on characterizing couplings between local Markov models of proteins using transfer entropy biorxiv.org/content/10.1101/…
Tim Hempel retweeted
Interested in a Markov modeling training camp? Register to the MSM + PyEMMA course in February at FU Berlin:
mi.fu-berlin.de/w/CompMolBio…