KULL-Centre / DEERpredictLinks
Software for the prediction of DEER and PRE data from conformational ensembles.
☆12Updated 6 months ago
Alternatives and similar repositories for DEERpredict
Users that are interested in DEERpredict are comparing it to the libraries listed below
Sorting:
- ☆30Updated 2 years ago
- ☆69Updated last year
- ☆34Updated last year
- ☆14Updated 10 months ago
- ☆76Updated 3 weeks ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆36Updated last week
- Force Fields☆66Updated 9 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆87Updated 3 months ago
- Fully automated high-throughput MD pipeline☆82Updated 2 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated 3 weeks ago
- Convert coarse-grained protein structure to all-atom model☆46Updated 5 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆55Updated 2 weeks ago
- Random Acceleration Molecular Dynamics in GROMACS☆40Updated last year
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- ☆45Updated last week
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated last month
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 3 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆20Updated 5 months ago
- Quick mapping of Uniprot sequences to PDB structures☆35Updated 7 months ago
- ☆68Updated 2 years ago
- Structure prediction and design of proteins with noncanonical amino acids☆110Updated last week
- Analysis of non-covalent interactions in MD trajectories☆64Updated 10 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆28Updated last month
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated last month
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆26Updated 2 weeks ago
- ☆39Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago