🔥The 9th Round of Easy Loan, Earn $40 Reward is in progress❗️ ⏰ Promotion Period: January 15th - Feburary 15th, 2025 👉 Register now and check more details at gate.io/campaigns/358

New method that can optimize forcefields, to reproduce moleclular kinetic rates, now published as featured research article on the The Journal of Chemical Physics Special Topic on Machine Learning Hits Molecular Simulations, together with P. Bolhuis,Bettina Keller. pubs.aip.org/aip/jcp/articl…

Expressing much gratitude for this honor and the tireless efforts of my co-workers. Yale Chemistry news.yale.edu/2023/09/13/wil…

BREAKING NEWS The 2023 #NobelPrize in Physiology or Medicine has been awarded to Katalin Karikó and Drew Weissman for their discoveries concerning nucleoside base modifications that enabled the development of effective mRNA vaccines against COVID-19.

Tired of incomplete state space exploration in molecular dynamics? Bettina Keller et al.'s molgri #python package offers a solution by discretizing molecular interactions. Learn how it simplifies complex binding processes: ow.ly/euuT50PXUI8 #ChemicalResearch #ChemTwitter

Förderung für innovatives #Chemie-Lehrprojekt: #TUChemnitz erfolgreich im kompetitiven Förderprogramm des VCI zur Etablierung neuer Lehrmethoden im Chemie-Studium. Moderne Laborexperimente werden mit rund 28.000 Euro gefördert: mytuc.org/pgwc

🔟First up in our Top Articles of 2023 Countdown is “Grid-based state space exploration for molecular binding” by Bettina Keller et al. Read the Editor's Choice paper now: ow.ly/bxH850QitbE #BestOfCSP #MolecularDynamics #Python

Don’t miss the one in #Vienna. #excitedStates, #MachineLearning , #RareEvents and more! Register until 28th of January! virapid2024.univie.ac.at Check how many speakers you know! Few teasers: Federica Agostini Julia Westermayr @StevenLopez_neu Basile Curchod Bettina Keller …

Nonequilibrium physics rules the world. Here are eight chapters introducing key aspects of nonequilibrium biophysics illustrated with simple examples. osf.io/9yq2n/

More machine learning in the talk of Peter Bolhuis, who explains beautifully how we can learn from trajectory ensembles. #virapid2024

The intricacies of reaction coordinates and more are presented by Bettina Keller on the example of the retinal thermal isomerization #virapid2024

Andrés Montoya-Castillo Frank Noe Diwakar Shukla Bettina Keller Simon Olsson @tiwarylab Bojun Liu Hummer Lab Yu-Shan Lin Sonya Antonia Mey Daniel Zuckerman Rommie Amaro Sukrit Singh Jin Yu Vincent Voelz Swanson Group

Now you can use tauRAMD to compute dissociation rates for protein-protein complexes! Work by Giulia D'Arrigo, Daria Kokh, Rebecca Wade and me. #compchem biorxiv.org/content/10.110…

Dr Mariana Rossi @dr_marossi, #LiseMeitner group leader at the MPSD, has been awarded the Nernst-Haber-Bodenstein Prize 2024 by the German Bunsen Society for her outstanding achievements in the modelling of complex nanostructures and materials at a quantum-mechanical level. 💐🥂

✔️Registration is open ✔️Great speakers @tiwarylab Anna Duncan matthieu Chavent Tristan Bereau Simon Olsson Michele Ceriotti @FergLab Xuhui Huang Olexandr Isayev 🇺🇦🇺🇸 Gianni De Fabritiis Rebecca Wade @KarenPalacioR Bettina Keller Bingqing Cheng... 📍Great place Max-Planck-Institut für Polymerforschung 🗓️Sep 17-19,2024

We have two postdoctoral positions available, to work in a collaboration between Frank Noe and my group at Freie Universität Berlin on the development of machine-learned coarse-grained protein models. Please email [email protected] if interested.

This Perspective explores computational methods to unravel the complexities of fluorination in protein-ligand binding, from molecular simulations to specific interactions like hydrogen bonds and aryl group interactions. Leon Wehrhan Bettina Keller pubs.acs.org/doi/full/10.10…

Unbiased dynamics from biased MD simulations: the implementation of Girsanov reweighting in OpenMM via openmmtools for on-the-fly calculation of reweighting factors and the implementation in Deeptime for reweighted Markov state models. Bettina Keller pubs.acs.org/doi/full/10.10…

Prebound State Discovered in the Unbinding Pathway of Fluorinated Variants of the Trypsin–BPTI Complex Using Random Acceleration Molecular Dynamics Simulations #MolecularDynamics pubs.acs.org/doi/10.1021/ac… Leon Wehrhan Bettina Keller Freie Universität #JCIM Vol64 Issue13 #compchem

Join us at Freie Universität as Post-Doc in molecular simulation of chemical reactions. Dive into rare events, machine-learned force fields & dynamical reweighting. 4 years, 100% TV-L. More details: bcp.fu-berlin.de/en/chemie/chem… #CompChem #machinelearning #postdoc

Go work with Bettina. Bettina is super creative and a wonderful person to work with.