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torch-pme
Particle-mesh based calculations of long-range interactions in PyTorch
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si-crownether-ion-binding
Counter Intuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
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https://github.com/becksteinlab/bornprofiler
A small Python package to set up electrostatic solvation free energy ("Born energy") calculations of an ion in a membrane protein and calculate the electrostatic free energy with APBS .
Updated 5 months ago
https://github.com/barbagroup/bempp_exafmm_paper
Manuscript repository for our research paper, including reproducibility packages for all results, and latex source files.