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TRAPP (trapp.h-its.org) helped Lucas Viviani and Antonia do Amaral (Sao Paulo) explore this drug target with Daria Kokh (Heidelberg) - MD Simulations of Human Ecto-5′-Nucleotidase: Insights into Protein Flexibility and Binding Site Dynamics |pubs.acs.org/doi/10.1021/ac…

#CECAM & JNCASR Bangalore are delighted to announce the conference "MD@60" in Bangalore, Feb. 25-29 2024! Join us to celebrate and discuss molecular dynamics, 60 years after A. Rahman's seminal paper "Correlation in the motions of atoms in liquid Argon". ➡️cecam.org/workshop-detai…

Rebecca Wade and colleagues analyse drug-salt-polymer interactions by experiment and MD simulation to improve the biopharmaceutical performance of anti-inflammatory drug celecoxib. nature.com/articles/s4200…

#compchem #SIMPLAIX Ganna (Anya) Gryn’ova 🇺🇦

Thanks a lot to Volker Deringer from University of Oxford for his fantastic HITS #SIMPLAIX talk on #MachineLearning potentials, ML-driven #simulations & new insights into the structure of amorphous #materials , hosted by Ganna (Anya) Gryn’ova 🇺🇦 #compchem SIMPLAIX - video coming soon, stay tuned!

A "behind the paper" piece by Rebecca Wade et al: Towards a molecular simulation-driven approach to polymer selection for drug formulation chemistrycommunity.nature.com/posts/towards-…

We are happy to have chemist Fabian Grünewald as our 2nd HITS Independent Postdoc, in addition to astrophysicist Dr Rajika Kuruwita (reggiek.bsky.social). This shows the broad range of research fields under one roof. Next opening for Independent Postdocs will be in 2024. h-its.org/2023/11/02/gru…

Interested in PhD studies in an interdisciplinary environment (#MolSim #CompChem #Biophysics #DrugDesign) at @HITSstudies and Uni Heidelberg ? - PhD position (f/m/d) open in the Molecular and Cellular Modelling (MCM) group : h-its.org/hits-job/phd-p…

SAVE THE DATE! Chemical Compound Space Conference May 21-24 2024 in Heidelberg! Amazing speakers, posters, and science! Registration will open soon! More info here: ccsc2024.github.io #chemicalspace #machinelearning

Want to be neighbours? There are 2 professorships, 1 junior group and 1 facility lead at our institute ZMBH - Center for Molecular Biology Heidelberg at Heidelberg University adb.zuv.uni-heidelberg.de/info/INFO_FDB$… Great environment and nice colleagues! Get it touch if you want to know more. Please RT.

Registration for the 2nd SIMPLAIX Workshop on Machine Learning for Multiscale Molecular Modeling (15-17 May 2024) is now open! Learn more about the workshop here: simplaix-workshop2024.h-its.org Register here: simplaix-workshop2024.h-its.org/registration/ We look forward to seeing you there! 😊

One week to go: Join our next HITS-SIMPLAIX Joint Colloquium focusing on the question "Do we really understand catalysis?" on 22 April, 2 pm CET. Send an email to [email protected] for on-site participation or register here ow.ly/keMz50RcScN to join via Zoom.

Interested in an enlightening talk about the physics of catalysis? Then listen to our HITS Colloquium with Michele Parrinello from IIT, Genova, Italy which is now available on our YouTube channel: youtube.com/watch?v=R9qLiZ…

Our SIMPLAIX Workshop 2024 on #machinelearning for multiscale molecular modeling is in full swing. Around 100 participants are attending the conference this year and the atmosphere is great. And even the weather plays along…

#simplaix_ml3m on #machinelearning for multiscale molecular modeling is coming to an end. We wish you a great weekend, and all participants of the @SIMPLAIX workshop a safe trip home!

A big thank you to all speakers and participants for making the 2nd @SIMPLAIX Workshop on “Machine Learning for Multiscale Molecular Modeling” (15-17 May 2024) a great success – it was a pleasure hosting you at HITS! #throwbackthursday #TBT #simplaix_ml3m

Over 500 people attended our open day last Saturday. Not only did we show the public our premises and garden, our researchers also gave scientific talks and offered hands-on stations which were huge fun for young & old alike. Thanks for visiting us at HITS! Photos © Gülay Keskin

JCIM JCIM & JCTC Journals has a new special issue about Chemical Compound Space Exploration by Multiscale High-Throughput Screening and #MachineLearning. Check the editorial by Ganna (Anya) Gryn’ova 🇺🇦 Tristan Bereau Rebecca Wade Nullius in verba, me, others for more info! #compchem pubs.acs.org/doi/10.1021/ac…

You can now use tauRAMD to compute dissociation rates for protein-protein complexes! The work is in final form at Communications Biology! Work by Giulia D'Arrigo, Daria Kokh, Rebecca Wade and me. #compchem nature.com/articles/s4200…

Dear followers, As of today, I will switch to sharing posts on BlueSky and I hope you will join me there at rebecca-wade.bsky.social