djmaity / md-davisLinks
MD DaVis: A python package to analyze molecular dynamics trajectories of proteins
☆16Updated 4 months ago
Alternatives and similar repositories for md-davis
Users that are interested in md-davis are comparing it to the libraries listed below
Sorting:
- GUI for interactive graph-based analyses of hydrogen bond networks in crystal structures and MD trajectories.☆9Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- Python tool for the discovery of similar 3D structural motifs across protein structures.☆27Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated last month
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- Scores for Hydrophobicity and Charges based on SASAs☆31Updated 2 weeks ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 3 weeks ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- De novo design of small molecule binding sites into proteins☆12Updated 4 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- ☆28Updated last year
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago
- ProteinDesign with RFdiffusion and ProteinMPNN/LigandMPNN☆15Updated 3 months ago
- ☆33Updated last year
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- This repo contains the collection of codes to find designer interfacial mutations☆17Updated last year
- Cloud-based Drug Binding Structure Prediction☆37Updated 3 months ago
- Code for ApoDock☆20Updated 2 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆22Updated 2 years ago
- Official Implementation of CompassDock☆20Updated 8 months ago
- ☆14Updated 4 months ago
- Tutorial to build AMBER compatable protein+lipid systems☆15Updated 8 years ago
- ☆9Updated 2 years ago
- A Memetic Algorithm boosts accuracy and speed of all-atom protein-protein docking☆28Updated last year