Zuttergutao / GMXAnalysis
For the purpose of post progressing of MD carried by gromacs
☆21Updated last month
Alternatives and similar repositories for GMXAnalysis:
Users that are interested in GMXAnalysis are comparing it to the libraries listed below
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆14Updated last year
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 6 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 3 weeks ago
- ☆21Updated 4 months ago
- ☆18Updated last week
- model builder for molecular dynamics simulations☆13Updated 2 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Code for ApoDock☆20Updated 2 weeks ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 4 months ago
- A collection of useful tutorials for Protein Science☆17Updated 9 years ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 2 months ago
- A python script for PyMol to make protein-ligand interaction images.☆11Updated 3 weeks ago
- Cloud-based Drug Binding Structure Prediction☆36Updated last month
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- ☆28Updated last year
- Tutorial to build AMBER compatable protein+lipid systems☆15Updated 8 years ago
- Fully automated high-throughput MD pipeline☆60Updated last month
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆12Updated 2 years ago
- ☆15Updated 6 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 6 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆15Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆33Updated last year
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆20Updated 8 months ago
- Use AutoDock for Ligand-based Virtual Screening☆21Updated 8 months ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆10Updated 7 months ago
- User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide☆12Updated 4 months ago
- Python code to automatically interact with PDBePISA web server☆10Updated 2 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week