ChemBioHTP / EnzyHTP
EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
☆21Updated last week
Alternatives and similar repositories for EnzyHTP
Users that are interested in EnzyHTP are comparing it to the libraries listed below
Sorting:
- ☆68Updated 10 months ago
- Trusted force field files for gromacs☆47Updated 6 months ago
- Fully automated high-throughput MD pipeline☆60Updated last week
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆108Updated 6 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆33Updated 3 months ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆57Updated 6 months ago
- Calculation of interatomic interactions in molecular structures☆93Updated 8 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated last year
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆57Updated 2 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆32Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆76Updated last year
- Simple protein-ligand complex simulation with OpenMM☆84Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 2 weeks ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆81Updated 3 weeks ago
- ☆37Updated last year
- ☆62Updated last year
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆68Updated last month
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆69Updated 3 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆54Updated 3 weeks ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆128Updated last week
- ☆39Updated 9 months ago
- Workshop teaching QMMM using Amber☆63Updated 2 years ago
- Molecular Dynamics for Experimentalists☆57Updated last month
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 11 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆19Updated 9 months ago
- ☆54Updated 2 years ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆54Updated 2 months ago
- ☆89Updated 2 months ago