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@bkellerlab

Keller lab, Freie Universität Berlin

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  1. CommonNNClustering CommonNNClustering Public

    Cython 9 1

  2. molecularRotationalGrids molecularRotationalGrids Public

    package to generate relative rotational positions and orientations of two molecular structures

    Python 9

  3. GSD_BAOA_BAOAB GSD_BAOA_BAOAB Public

    S.Kieninger, B.G. Keller, "GROMACS Stochastic Dynamics and BAOAB are equivalent configurational sampling algorithms", Journal of Chemical Theory and Computation, 18(10), 5792-5798. https://doi.org/…

    Python 2

  4. track_waters track_waters Public

    Wehrhan, L., Leppkes, J., Dimos, N., Loll, B., Koksch, B., & Keller, B. G. (2022). "Water Network in the Binding Pocket of Fluorinated BPTI–Trypsin Complexes─ Insights from Simulation and Experimen…

    Python

  5. MINPP1_reactionNetwork MINPP1_reactionNetwork Public

    Nguyen Trung, M., Kieninger, S., ... B. G. Keller, Fiedler, D. (2022). "Stable isotopomers of myo-inositol to uncover the complex MINPP1-dependent inositol phosphate network", ACS Central Science, …

    Python

  6. KineticsSandbox KineticsSandbox Public

    Jupyter Notebook

Repositories

Showing 10 of 10 repositories
  • molecularRotationalGrids Public

    package to generate relative rotational positions and orientations of two molecular structures

    bkellerlab/molecularRotationalGrids’s past year of commit activity
    Python 9 BSD-3-Clause 0 6 0 Updated Jun 21, 2024
  • KineticsSandbox Public
    bkellerlab/KineticsSandbox’s past year of commit activity
    Jupyter Notebook 0 MIT 0 19 0 Updated May 28, 2024
  • reweightingtools Public

    Software package collection for dynamical Girsanov path reweighting

    bkellerlab/reweightingtools’s past year of commit activity
    Python 0 0 0 0 Updated Apr 29, 2024
  • hFF03_hydrogels Public
    bkellerlab/hFF03_hydrogels’s past year of commit activity
    Julia 0 1 0 0 Updated Apr 3, 2024
  • openmmtools Public

    Girsanov path reweighting factors from openMM simulations

    bkellerlab/openmmtools’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Mar 6, 2024
  • deeptime Public

    Girsanov path reweighting for Markov state models in deeptime

    bkellerlab/deeptime’s past year of commit activity
    Python 0 LGPL-3.0 0 0 0 Updated Mar 6, 2024
  • MINPP1_reactionNetwork Public

    Nguyen Trung, M., Kieninger, S., ... B. G. Keller, Fiedler, D. (2022). "Stable isotopomers of myo-inositol to uncover the complex MINPP1-dependent inositol phosphate network", ACS Central Science, 8(12), 1683-1694. https://doi.org/10.1021/acscentsci.2c01032

    bkellerlab/MINPP1_reactionNetwork’s past year of commit activity
    Python 0 0 0 0 Updated Sep 26, 2023
  • track_waters Public

    Wehrhan, L., Leppkes, J., Dimos, N., Loll, B., Koksch, B., & Keller, B. G. (2022). "Water Network in the Binding Pocket of Fluorinated BPTI–Trypsin Complexes─ Insights from Simulation and Experiment." The Journal of Physical Chemistry B, 126(48), 9985-9999. https://doi.org/10.1021/

    bkellerlab/track_waters’s past year of commit activity
    Python 0 0 0 0 Updated Sep 26, 2023
  • GSD_BAOA_BAOAB Public

    S.Kieninger, B.G. Keller, "GROMACS Stochastic Dynamics and BAOAB are equivalent configurational sampling algorithms", Journal of Chemical Theory and Computation, 18(10), 5792-5798. https://doi.org/10.1021/acs.jctc.2c00585

    bkellerlab/GSD_BAOA_BAOAB’s past year of commit activity
    Python 2 0 0 0 Updated Sep 26, 2023
  • CommonNNClustering Public
    bkellerlab/CommonNNClustering’s past year of commit activity
    Cython 9 MIT 1 0 0 Updated May 2, 2023

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