Popular repositories Loading
-
lightweight-registration
lightweight-registration Publiclwreg is a lightweight registration system for chemical registration and data storage.
-
GNNImplicitSolvent
GNNImplicitSolvent PublicImplicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
-
overlapping_assays
overlapping_assays PublicCode and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
Repositories
- qmmm_reeds Public
rinikerlab/qmmm_reeds’s past year of commit activity - glauconic_acid Public
rinikerlab/glauconic_acid’s past year of commit activity - lightweight-registration Public
lwreg is a lightweight registration system for chemical registration and data storage.
rinikerlab/lightweight-registration’s past year of commit activity - 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.
rinikerlab/TorsionAngularBinStrings’s past year of commit activity - conformational_domino Public
rinikerlab/conformational_domino’s past year of commit activity - 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.
rinikerlab/reeds’s past year of commit activity - amp_qmmm Public
rinikerlab/amp_qmmm’s past year of commit activity - 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
rinikerlab/Physical_Chemistry_Practicum-Molecular_Dynamics_Simulations’s past year of commit activity - GNNImplicitSolvent Public
Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
rinikerlab/GNNImplicitSolvent’s past year of commit activity
People
This organization has no public members. You must be a member to see who’s a part of this organization.