QVina / qvinaLinks
Accurately speed up AutoDock Vina
☆155Updated 2 years ago
Alternatives and similar repositories for qvina
Users that are interested in qvina are comparing it to the libraries listed below
Sorting:
- ☆134Updated 7 years ago
- Official repo of the modular BioExcel version of HADDOCK☆216Updated last week
- Python3 translation of AutoDockTools☆130Updated last year
- Software for biomolecular electrostatics and solvation calculations☆120Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆127Updated 2 years ago
- Reduce - tool for adding and correcting hydrogens in PDB files☆160Updated 7 months ago
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆113Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆201Updated 2 years ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆162Updated 3 weeks ago
- Official repository for the Deep Docking protocol☆124Updated 2 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆123Updated last year
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆186Updated 3 years ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆135Updated last year
- Interface for AutoDock, molecule parameterization☆323Updated 2 weeks ago
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆68Updated 6 months ago
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆134Updated 2 years ago
- Let LLM run your MDs.☆238Updated 3 months ago
- C-library for calculating Solvent Accessible Surface Areas☆171Updated last month
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆288Updated 3 weeks ago
- Calculation of interatomic interactions in molecular structures☆83Updated 3 years ago
- Uni-Dock: a GPU-accelerated molecular docking program☆269Updated 2 weeks ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆177Updated 2 months ago
- Interactive data analysis and visualisation with chemical intelligence☆138Updated last week
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆170Updated 2 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆218Updated last month
- Protein-ligand structure prediction☆235Updated 5 months ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆90Updated 2 months ago
- ☆137Updated 3 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆157Updated 3 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆164Updated 4 months ago