HITS gGmbH – Molecular and Cellular Modeling

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MD trajectory analysis using protein-ligand Interaction Fingerprints

Jupyter Notebook 75 21
Random Acceleration Molecular Dynamics in GROMACS

C++ 44 8
Computation of the drug-target relative residence times from RAMD simulations

Jupyter Notebook 21 4
Associated code and software for "RASPD+: Fast protein-ligand binding free energy prediction using simplified physicochemical features"

Jupyter Notebook 9 4

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MD-IFP Public
MD trajectory analysis using protein-ligand Interaction Fingerprints

HITS-MCM/MD-IFP’s past year of commit activity

Jupyter Notebook
75
EUPL-1.2
21 9 1
Updated Sep 23, 2025
RASPDplus Public
Associated code and software for "RASPD+: Fast protein-ligand binding free energy prediction using simplified physicochemical features"

HITS-MCM/RASPDplus’s past year of commit activity

Jupyter Notebook
9
EUPL-1.2
4 1 0
Updated Jan 14, 2025
tauRAMD Public
Computation of the drug-target relative residence times from RAMD simulations

HITS-MCM/tauRAMD’s past year of commit activity

Jupyter Notebook
21
EUPL-1.2
4 1 0
Updated Aug 29, 2024
HITS-MCM/reweight_residue_secstruct’s past year of commit activity

Python
1
EUPL-1.2
1 0 0
Updated Aug 26, 2024
gromacs-ramd Public
Random Acceleration Molecular Dynamics in GROMACS

HITS-MCM/gromacs-ramd’s past year of commit activity

C++
44
LGPL-2.1
8 8 1
Updated Jul 19, 2024
HITS-MCM/bachelor_thesis_jk’s past year of commit activity

JavaScript 0 0
0 0
Updated Jun 21, 2024
HITS-MCM/LigSuperposition’s past year of commit activity

Python
1
EUPL-1.2
1 0 0
Updated Mar 3, 2021
HITS-MCM/ensembleCOMBINE’s past year of commit activity

Fortran
1
BSD-3-Clause 0
0 0
Updated Mar 3, 2021