irrelevant2021

Pinned Repositories

alphafold
Open source code for AlphaFold.
Language:Python00
AMBER-Maestro-lipid-tutorial
Tutorial to build AMBER compatable protein+lipid systems
Language:Jupyter Notebook0 0 00
AToM-OpenMM
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
Language:Python0 0 00
BAT.py
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.
Language:Python0 0 00
chembl_webresource_client
Official Python client for accessing ChEMBL API.
Language:Python0 0 00
crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Language:Fortran0 0 00
drugbank
User-friendly extensions of the DrugBank database
Language:HTML0 0 00
EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
Language:Python00
fep-benchmark
Benchmark set for relative free energy calculations.
0 0 00
gmx_MMPBSA
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
Language:Python0 0 00

irrelevant2021's Repositories

irrelevant2021/alphafold
Open source code for AlphaFold.
Language:Python00
irrelevant2021/AMBER-Maestro-lipid-tutorial
Tutorial to build AMBER compatable protein+lipid systems
Language:Jupyter Notebook0 0 00
irrelevant2021/AToM-OpenMM
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
Language:Python0 0 00
irrelevant2021/BAT.py
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.
Language:Python0 0 00
irrelevant2021/chembl_webresource_client
Official Python client for accessing ChEMBL API.
Language:Python0 0 00
irrelevant2021/crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Language:Fortran0 0 00
irrelevant2021/drugbank
User-friendly extensions of the DrugBank database
Language:HTML0 0 00
irrelevant2021/EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
Language:Python00
irrelevant2021/fep-benchmark
Benchmark set for relative free energy calculations.
0 0 00
irrelevant2021/gmx_MMPBSA
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
Language:Python0 0 00
irrelevant2021/gnina
A deep learning framework for molecular docking
Language:C++0 0
irrelevant2021/Jupyter_Dock
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
Language:Jupyter Notebook0 0
irrelevant2021/making-it-rain
Cloud-based molecular simulations for everyone
Language:Rich Text Format0 0
irrelevant2021/masif
MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
Language:Python0 0
irrelevant2021/MDNotebooks
Jupyter Notebooks for Molecular Dynamics
Language:Tcl0 0
irrelevant2021/NAMD-FEP
You should run this on a computer station or cluster. Calculate the binding free energy difference between two small molecules against the same protein target.
Language:Jupyter Notebook0 0
irrelevant2021/NAMD-MD
Language:Jupyter Notebook0 0
irrelevant2021/NamdFEP
easy to start a FEP
Language:Shell1 0
irrelevant2021/openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
Language:Python0 0
irrelevant2021/perses
Experiments with expanded ensembles to explore chemical space
Language:Python0 0
irrelevant2021/regression-transformer
Regression Transformer (2023; Nature Machine Intelligence)