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 4 months ago
Related projects ⓘ
Alternatives and complementary repositories for ASGARD
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆50Updated 3 weeks ago
- Automate MD associated calculations☆35Updated this week
- ☆20Updated last year
- Set up relative free energy calculations using a common scaffold☆22Updated 3 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- ☆18Updated 3 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- ☆27Updated 5 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆12Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 11 months ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆16Updated 4 years ago
- MD pharmacophores and virtual screening☆32Updated 11 months ago
- ☆25Updated 10 months ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆27Updated 2 years ago
- The public versio☆36Updated last year
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated 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
- A python module to plot secondary structure schemes☆25Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- ☆25Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆63Updated last year
- An open library to work with pharmacophores.☆37Updated last year
- Different run and analysis scripts as described in the research guides.☆10Updated 2 years ago
- Machine learning accelerated docking screens☆27Updated last month
- ☆37Updated 3 months ago