KULL-Centre / DEERpredictLinks
Software for the prediction of DEER and PRE data from conformational ensembles.
☆12Updated 3 months ago
Alternatives and similar repositories for DEERpredict
Users that are interested in DEERpredict are comparing it to the libraries listed below
Sorting:
- ☆68Updated last year
- ☆33Updated 9 months ago
- ☆28Updated last year
- Force Fields☆64Updated 6 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 3 weeks ago
- Analysis of non-covalent interactions in MD trajectories☆59Updated 7 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆35Updated 3 weeks ago
- ☆69Updated last month
- Quick mapping of Uniprot sequences to PDB structures☆32Updated 4 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆59Updated this week
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆54Updated this week
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 6 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 11 months ago
- Calculation of interatomic interactions in molecular structures☆104Updated 11 months ago
- ☆45Updated 3 months ago
- ☆14Updated 7 months ago
- mdml: Deep Learning for Molecular Simulations☆44Updated 2 months ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 3 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆38Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Fully automated high-throughput MD pipeline☆64Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated last month
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆27Updated this week
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆19Updated 2 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆30Updated 2 months ago
- Convert coarse-grained protein structure to all-atom model☆41Updated 2 months ago
- Ligand-Protein Interaction Mapping☆58Updated 3 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆51Updated 3 months ago