bio-hpc / ASGARDLinks
ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the corresponding report easily
☆18Updated last year
Alternatives and similar repositories for ASGARD
Users that are interested in ASGARD are comparing it to the libraries listed below
Sorting:
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated 3 weeks ago
- Fully automated high-throughput MD pipeline☆79Updated last month
- Computational Chemistry Workflows☆55Updated 3 years ago
- ☆21Updated 10 months ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 2 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆50Updated 3 weeks ago
- Analysis of non-covalent interactions in MD trajectories☆63Updated 9 months ago
- ☆25Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆23Updated last year
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆20Updated 4 months ago
- model builder for molecular dynamics simulations☆16Updated 2 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated this week
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆67Updated 2 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 3 months ago
- ☆28Updated 5 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 5 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week
- ☆18Updated 3 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- A tutorials suite for BioSimSpace.☆27Updated 5 months ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆51Updated 4 months ago
- ☆35Updated last year