allosteric-modulation

Here are 2 public repositories matching this topic...

Ruqing1963 / kakutani-statistical-pharmacology-IX

Paper IX of the Kakutani Dichotomy series: Notch-sparing gamma-secretase modulators for Alzheimer's disease, Schur-complement confinement of the Presenilin-1 catalytic block, infinity-Laplacian cone geodesics of processive tripeptide trimming, a dual-biomarker branching law, and allosteric rescue of familial PSEN1 alleles.

reproducible-research alzheimers-disease schur-complement elastic-network-models computational-pharmacology amyloid-beta allosteric-modulation kakutani-dichotomy infinity-laplacian cone-geodesic gamma-secretase presenilin-1 notch-sparing processive-proteolysis familial-alzheimers-disease

Updated Sep 30, 2026
Python

prfek2me / sirt6-allosteric-rescue

Star

Automated QM/MM (GAMESS-US/MCPB.py), Boltzmann-weighted ensemble docking (GNINA 1.3), and 100 ns GPU Molecular Dynamics (OpenMM) pipeline via Snakemake to elucidate the allosteric rescue of human SIRT6 by MDL800.

snakemake molecular-dynamics openmm ambertools qmmm cadd computational-biophysics gnina allosteric-modulation sirt6

Updated Oct 19, 2026
Python

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