pujanajmera / pycpet Star 13 Code Issues Pull requests Computing Protein Electric Field Topology in python, built for high-throughput accelerated calculations enzyme molecular-dynamics computational-chemistry electrostatics simulation-analysis enzyme-catalysis electric-field Updated Jul 11, 2026 Python
sausterm / pcet-engine Star 0 Code Issues Pull requests Nonadiabatic vibronic PCET rate prediction from molecular Hessians — software/data companion to Austermann, J. Phys. Chem. B (2026). MIT. computational-chemistry enzyme-catalysis pcet kinetic-isotope-effect vibronic-coupling marcus-theory proton-coupled-electron-transfer Updated Jun 20, 2026 Python
kernlab-scripps / kernlab-scripps.github.io Star 0 Code Issues Pull requests Kern Lab website protein-dynamics nmr-spectroscopy brandeis-university kern-lab enzyme-catalysis Updated Apr 3, 2026 HTML