OpenMM testbed for constant-pH methodologies.
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Updated
Sep 20, 2021 - Python
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constant-ph
Here are 3 public repositories matching this topic...
Alignment-independent distance correlation (dCor) analysis for pH-dependent activation of hENT3 (Tran & Lin, Biophys. J. 2026)
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Updated
Oct 27, 2026 - Python
Constant-pH molecular simulations of insulin amyloid fibrils revealing how local electrostatics and solvent exposure influence protonation of buried residues.
constant-ph protein computational-chemistry molecular-dynamics-simulation biophysics pka-predictions fibrils
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Updated
Jul 15, 2026 - Jupyter Notebook
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