Pinned Repositories
CNNClustering
Common nearest neighbor clustering
VariationalProteinDynamics
Variational approach to molecular dynamics using a special-purpose basis set for protein dynamics
CommonNNClustering
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
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/
bettinakeller's Repositories
bettinakeller/CNNClustering
Common nearest neighbor clustering
bettinakeller/VariationalProteinDynamics
Variational approach to molecular dynamics using a special-purpose basis set for protein dynamics