mittinatten / freesasaLinks
C-library for calculating Solvent Accessible Surface Areas
☆176Updated 2 months ago
Alternatives and similar repositories for freesasa
Users that are interested in freesasa are comparing it to the libraries listed below
Sorting:
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆166Updated 2 months ago
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆138Updated 2 years ago
- Software for biomolecular electrostatics and solvation calculations☆125Updated last year
- Protein and nucleic acid validation service☆93Updated last year
- Create DSSP and HSSP files☆94Updated last year
- Reduce - tool for adding and correcting hydrogens in PDB files☆167Updated last month
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆148Updated last year
- A set of tools for manipulating and doing calculations on wwPDB macromolecule structure files☆180Updated 6 years ago
- Calculation of interatomic interactions in molecular structures☆85Updated 2 weeks ago
- Calculation of interatomic interactions in molecular structures☆119Updated last year
- Python3 translation of AutoDockTools☆132Updated last year
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆68Updated 8 months ago
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆175Updated 4 months ago
- Accurately speed up AutoDock Vina☆159Updated 2 years ago
- Modeling with limited data☆60Updated last month
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆114Updated 2 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆169Updated 2 weeks ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆162Updated last week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆334Updated 2 weeks ago
- A simplified implementation of DSSP algorithm for PyTorch and NumPy☆97Updated 8 months ago
- ☆135Updated 7 years ago
- A simple Python library to generate model peptides☆94Updated 5 years ago
- Official repo of the modular BioExcel version of HADDOCK☆221Updated last week
- Let LLM run your MDs.☆245Updated 4 months ago
- Python interface for RCSB.org API services☆58Updated 2 months ago
- Python interface for the RCSB PDB search API.☆65Updated 10 months ago
- Analyse Nucleic Acids Structure and Simulations with baRNAba☆47Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆219Updated 2 weeks ago
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆292Updated 2 months ago
- Application to assign secondary structure to proteins☆242Updated last week