
Bettina Keller
@bettinagkeller
Theoretical and Computationla Chemistry, Professor @FU_Berlin, member @[email protected]
ID: 1028020319246790656
http://www.chemie.fu-berlin.de/keller 10-08-2018 20:48:38
233 Tweet
1,1K Followers
346 Following

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…


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



🔟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 …



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


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…


✔️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


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
