Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
☆148Jul 21, 2023Updated 2 years ago
Alternatives and similar repositories for getcontacts
Users that are interested in getcontacts are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A software research tool for the analysis of structural communication in protein ensembles☆14Mar 24, 2022Updated 4 years ago
- Visualization tool for changing networks☆20May 11, 2018Updated 8 years ago
- Analysis of non-covalent interactions in MD trajectories☆69Jan 3, 2025Updated last year
- PDBFixer fixes problems in PDB files☆659Mar 10, 2026Updated 3 months ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆149Feb 12, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆67Apr 28, 2026Updated 2 months ago
- Graph Learning of INTER-protein contacts☆10Feb 20, 2022Updated 4 years ago
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Mar 6, 2026Updated 3 months ago
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆77Sep 23, 2025Updated 9 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆363Mar 21, 2026Updated 3 months ago
- ☆15Jun 26, 2018Updated 8 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆69Apr 16, 2021Updated 5 years ago
- ☆21Dec 11, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated 2 months ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Jan 3, 2026Updated 5 months ago
- ☆25Feb 28, 2023Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆508Jun 21, 2026Updated last week
- Predict the binding affinity of protein-protein complexes from structural data☆191Oct 3, 2025Updated 8 months ago
- Tools for creating, analyzing and visualizing Conformation Space Networks☆18May 26, 2026Updated last month
- MoleculeKit: Your favorite molecule manipulation kit☆237Updated this week
- Automated omics-scale protein modeling and simulation setup.☆53Sep 20, 2021Updated 4 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆37Mar 11, 2026Updated 3 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆19Mar 31, 2021Updated 5 years ago
- ☆70Apr 8, 2025Updated last year
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆693Oct 30, 2025Updated 8 months ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆20Sep 2, 2022Updated 3 years ago
- Calculation of interatomic interactions in molecular structures☆137Sep 3, 2024Updated last year
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆41Jun 19, 2026Updated last week
- A collections of scripts for working molecular dynamics simulations☆47Jun 1, 2026Updated last month
- ☆17Sep 26, 2025Updated 9 months ago
- mdml: Deep Learning for Molecular Simulations☆55May 17, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Code for the paper "Learning to engineer protein flexibility".☆22Mar 24, 2026Updated 3 months ago
- ☆12Jul 31, 2020Updated 5 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆42Apr 27, 2026Updated 2 months ago
- A dependency-free cross-platform swiss army knife for PDB files.☆456Jun 10, 2026Updated 3 weeks ago
- Structure prediction of alternative protein conformations☆85Feb 24, 2025Updated last year
- ☆36Oct 14, 2024Updated last year
- Analysis and design of protein-protein or protein-peptide interactions based on atlas database.☆15Sep 27, 2022Updated 3 years ago