abeebyekeen / CHAPERONgLinks
CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses
☆52Updated this week
Alternatives and similar repositories for CHAPERONg
Users that are interested in CHAPERONg are comparing it to the libraries listed below
Sorting:
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆71Updated 4 months ago
- Molecular Dynamics for Experimentalists☆60Updated 3 weeks ago
- Fully automated high-throughput MD pipeline☆63Updated last month
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆27Updated this week
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆20Updated last year
- AutoDock CrankPep for peptide and disordered protein docking☆51Updated 4 years ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆78Updated 3 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆66Updated this week
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆57Updated 7 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated last month
- A Consensus Docking Plugin for PyMOL☆75Updated last year
- ☆11Updated 4 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 6 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆35Updated 3 weeks ago
- ☆51Updated 2 years ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆78Updated 11 months ago
- ☆48Updated last week
- Ligand-Protein Interaction Mapping☆57Updated 3 months ago
- Google Colab notebooks for running molecular dynamics simulations with GROMACS☆39Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆142Updated last month
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆59Updated last month
- Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking☆69Updated 7 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆112Updated 9 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated 3 weeks ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆70Updated 2 years ago
- Quick mapping of Uniprot sequences to PDB structures☆32Updated 4 months ago
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆34Updated last month
- ☆14Updated 2 years ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 3 years ago
- ☆92Updated 5 months ago