bio-hpc / ASGARD
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
☆16Updated 6 months ago
Alternatives and similar repositories for ASGARD:
Users that are interested in ASGARD are comparing it to the libraries listed below
- ☆21Updated last month
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆56Updated 3 weeks ago
- Automate MD associated calculations☆53Updated this week
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆25Updated 8 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆21Updated last month
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆20Updated 5 years ago
- ☆18Updated 3 years ago
- Set up relative free energy calculations using a common scaffold☆22Updated 5 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆16Updated 5 months ago
- ☆26Updated 7 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated last month
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆12Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆21Updated this week
- Collection of Python scripts to setup and run simulations with OpenMM☆15Updated 4 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆17Updated 6 months ago
- ☆54Updated last year
- a VMD plugin for binding affinity prediction using end-point free energy methods☆28Updated 8 years ago
- ☆25Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆17Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated last year
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆27Updated 3 years ago
- ☆13Updated last month
- Fully automated docking pipeline (can be run in distributed environments)☆39Updated last week
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆24Updated 2 weeks ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Machine learning accelerated docking screens☆27Updated last week