mmtsb / toolsetLinks
MMTSB Tool Set
☆31Updated last month
Alternatives and similar repositories for toolset
Users that are interested in toolset are comparing it to the libraries listed below
Sorting:
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated 2 weeks ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆19Updated 6 years ago
- Fraction of Common Contacts Clustering Algorithm for Protein Structures☆26Updated 3 years ago
- Tutorial to build AMBER compatable protein+lipid systems☆15Updated 8 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 3 weeks ago
- ☆42Updated last month
- development repository for PyInteraph2☆22Updated 3 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- A collections of scripts for working molecular dynamics simulations☆43Updated last year
- ☆28Updated last year
- MD pharmacophores and virtual screening☆33Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated last month
- Contact map analysis for biomolecules; based on MDTraj☆45Updated 6 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated last year
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆17Updated 4 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆17Updated 6 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆48Updated 2 weeks ago
- RF-Score-VS binary☆31Updated 6 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- Cloud-based Drug Binding Structure Prediction☆37Updated 3 months ago
- ☆15Updated 7 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago