Bettina Keller
@BettinaGKellerTheoretical and Computationla Chemistry, Professor @FU_Berlin, member @[email protected]
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Go work with Bettina. Bettina is super creative and a wonderful person to work with.
Join us at @FU_Berlin 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
Join us at @FU_Berlin 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
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… @leonwehrhan @BettinaGKeller @FU_Berlin #JCIM Vol64 Issue13 #compchem
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. @BettinaGKeller pubs.acs.org/doi/full/10.10…
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. @leonwehrhan @BettinaGKeller pubs.acs.org/doi/full/10.10…
We have two postdoctoral positions available, to work in a collaboration between @FrankNoeBerlin and my group at Freie Universität Berlin on the development of machine-learned coarse-grained protein models. Please email cecilia.clementi@fu-berlin.de if interested.
✔️Registration is open ✔️Great speakers @tiwarylab @drannaduncan @Matth_Chavent @tristanbereau @smnlssn @MicheleCeriotti @FergLab @XuhuiHuangChem @olexandr @gdefabritiis @Rebecca_Wade_C @KarenPalacioR @BettinaGKeller @ChengBingqing 📍Great place @mpi_polymer 🗓️Sep 17-19,2024
Don't miss the deadline (𝗠𝗮𝘆 𝟯𝟭) to register for the 𝐂𝐄𝐂𝐀𝐌 𝐰𝐨𝐫𝐤𝐬𝐡𝐨𝐩 "Leveraging Machine Learning for Sampling Rare Events in Biomolecular Systems" Registration link: lnkd.in/dcYahPT9
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. 💐🥂
Now you can use tauRAMD to compute dissociation rates for protein-protein complexes! Work by @giuliadarrigo14, @dariakokh, @rebecca_wade_c and me. #compchem biorxiv.org/content/10.110…
@AndresMonCas @FrankNoeBerlin @diwakarshukla @BettinaGKeller @smnlssn @tiwarylab @BojunLiu0818 @HummerLab @Yu_Shan_Lin @sonyahans @ppxasjsm @DMZuckermanLab @RommieAmaro @sukritsingh92 @JinYuComBiophys @voelzlab @SwansonGroup_UT
More machine learning in the talk of Peter Bolhuis, who explains beautifully how we can learn from trajectory ensembles. #virapid2024
Nonequilibrium physics rules the world. Here are eight chapters introducing key aspects of nonequilibrium biophysics illustrated with simple examples. osf.io/9yq2n/
The intricacies of reaction coordinates and more are presented by @BettinaGKeller on the example of the retinal thermal isomerization #virapid2024
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: @FedericaAgosti9 @JWestermayr @StevenLopez_neu @insilphotochem @BettinaGKeller …
The new #CECAM program is now live! 76 exciting workshops, schools and conferences will be held across the network between April 2024 and March 2025! Explore and apply here: cecam.org/program
🔟First up in our Top Articles of 2023 Countdown is “Grid-based state space exploration for molecular binding” by @BettinaGKeller et al. Read the Editor's Choice paper now: ow.ly/bxH850QitbE #BestOfCSP #MolecularDynamics #Python
Förderung für innovatives #Chemie-Lehrprojekt: #TUChemnitz erfolgreich im kompetitiven Förderprogramm des @chemieverband zur Etablierung neuer Lehrmethoden im Chemie-Studium. Moderne Laborexperimente werden mit rund 28.000 Euro gefördert: mytuc.org/pgwc
Tired of incomplete state space exploration in molecular dynamics? @BettinaGKeller 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
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.
Expressing much gratitude for this honor and the tireless efforts of my co-workers. @YaleChem news.yale.edu/2023/09/13/wil…
New method that can optimize forcefields, to reproduce moleclular kinetic rates, now published as featured research article on the @JChemPhys Special Topic on Machine Learning Hits Molecular Simulations, together with P. Bolhuis,@BettinaGKeller pubs.aip.org/aip/jcp/articl…
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