Pinned Repositories
CommonNNClustering
deeptime
Girsanov path reweighting for Markov state models in deeptime
GSD_BAOA_BAOAB
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
hFF03_hydrogels
KineticsSandbox
MINPP1_reactionNetwork
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
molecularRotationalGrids
package to generate relative rotational positions and orientations of two molecular structures
openmmtools
Girsanov path reweighting factors from openMM simulations
reweightingtools
Software package collection for dynamical Girsanov path reweighting
track_waters
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/
Keller lab, Freie Universität Berlin's Repositories
bkellerlab/molecularRotationalGrids
package to generate relative rotational positions and orientations of two molecular structures
bkellerlab/CommonNNClustering
bkellerlab/GSD_BAOA_BAOAB
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/deeptime
Girsanov path reweighting for Markov state models in deeptime
bkellerlab/hFF03_hydrogels
bkellerlab/KineticsSandbox
bkellerlab/MINPP1_reactionNetwork
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/openmmtools
Girsanov path reweighting factors from openMM simulations
bkellerlab/reweightingtools
Software package collection for dynamical Girsanov path reweighting
bkellerlab/track_waters
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/