djmaity / md-davis
MD DaVis: A python package to analyze molecular dynamics trajectories of proteins
☆14Updated 7 months ago
Related projects ⓘ
Alternatives and complementary repositories for md-davis
- GUI for interactive graph-based analyses of hydrogen bond networks in crystal structures and MD trajectories.☆9Updated last year
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆21Updated 2 years ago
- A Memetic Algorithm boosts accuracy and speed of all-atom protein-protein docking☆24Updated 7 months ago
- MEGADOCK on Google Colaboratory☆14Updated last year
- ☆13Updated last year
- ☆9Updated last year
- Some scripts that I keep using over and over.☆18Updated 8 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆12Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated last month
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- De novo design of small molecule binding sites into proteins☆13Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆16Updated 5 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆12Updated last month
- bakerlab pymol scripts☆9Updated 4 years ago
- For the purpose of post progressing of MD carried by gromacs☆17Updated 7 months ago
- Weighted Ensemble Data Analysis and Plotting☆19Updated 2 months ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆18Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆24Updated last month
- Kinome-wide structural pocket similarity☆10Updated last year
- This repo contains the collection of codes to find designer interfacial mutations☆16Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆14Updated 6 months ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 6 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- Paper for release☆11Updated 3 years ago
- Automated construction of protein chimeras and their analysis.☆15Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆19Updated last month
- ☆11Updated last year
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆25Updated 4 months ago
- ☆25Updated last year
- Code for deep learning guided design of dynamic proteins☆17Updated 4 months ago