AlexandriaChemistry / ACTLinks
Alexandria Chemistry Toolkit
☆14Updated last week
Alternatives and similar repositories for ACT
Users that are interested in ACT are comparing it to the libraries listed below
Sorting:
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 5 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated this week
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆62Updated last month
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 2 months ago
- ☆78Updated 2 months ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated 2 months ago
- ☆46Updated last month
- pyKVFinder: Python-C parallel KVFinder☆32Updated last week
- mdml: Deep Learning for Molecular Simulations☆48Updated 7 months ago
- An application for configuring and running simulations with OpenMM☆75Updated last month
- Random Acceleration Molecular Dynamics in GROMACS☆41Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆56Updated this week
- ☆67Updated 7 months ago
- Analysis of non-covalent interactions in MD trajectories☆65Updated 11 months ago
- ☆40Updated last year
- ☆30Updated 6 months ago
- Open-source online virtual screening tools for large databases☆34Updated 3 weeks ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- ☆34Updated last year
- A collections of scripts for working molecular dynamics simulations☆44Updated 4 months ago
- Fully automated high-throughput MD pipeline☆85Updated 3 months ago
- An implementation of Delaney's ESOL method using the RDKit☆62Updated 7 years ago
- ☆65Updated 4 months ago
- ☆28Updated 7 months ago
- The code for the QuickVina homepage.☆36Updated 3 years ago
- Ligand-Protein Interaction Mapping☆68Updated 7 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Force Fields☆66Updated 10 months ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 6 years ago
- Some notes (cookbook) for pyMol. Protein Crystallography course.☆15Updated 4 years ago