enzyme-catalysis

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pujanajmera / pycpet

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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

ProfessorDong / kie-identifiability

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What competitive H/T and D/T kinetics identifies about enzymatic hydrogen transfer: data, code and verification suite

reproducible-research enzyme-catalysis partial-identification quantum-biology kinetic-isotope-effect hydrogen-tunneling swain-schaad

Updated Sep 16, 2026
Python

kernlab-scripps / kernlab-scripps.github.io

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Kern Lab website

protein-dynamics nmr-spectroscopy brandeis-university kern-lab enzyme-catalysis

Updated Sep 11, 2026
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sausterm / pcet-engine

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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 Jul 31, 2026
Python

A leakage-aware benchmark for identifying enzyme chemistry from catalytic microenvironments. Tests whether reaction-center representations recover catalytic function beyond sequence and fold similarity.

python benchmark machine-learning structural-biology protein-design enzyme-catalysis

Updated Aug 3, 2026
Python

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enzyme-catalysis

Here are 5 public repositories matching this topic...

pujanajmera / pycpet

ProfessorDong / kie-identifiability

kernlab-scripps / kernlab-scripps.github.io

sausterm / pcet-engine

snowe36 / catalyst_atlas

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