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lightweight-registration
lightweight-registration Publiclwreg is a lightweight registration system for chemical registration and data storage.
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GNNImplicitSolvent
GNNImplicitSolvent PublicImplicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
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overlapping_assays
overlapping_assays PublicCode and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
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- glauconic_acid Public
- lightweight-registration Public
lwreg is a lightweight registration system for chemical registration and data storage.
- TorsionAngularBinStrings Public
(T)orsion (A)ngular (B)in (S)trings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to allow for counting of states.
- conformational_domino Public
- reeds Public
This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
- Physical_Chemistry_Practicum-Molecular_Dynamics_Simulations Public
This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biology students at ETHZ
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