ChemBioHTP / EnzyHTP
EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
☆13Updated this week
Related projects ⓘ
Alternatives and complementary repositories for EnzyHTP
- Trusted force field files for gromacs☆39Updated last week
- ☆61Updated 4 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆59Updated last month
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- binding free energy estimator 2☆105Updated this week
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆63Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆69Updated 4 months ago
- Simple protein-ligand complex simulation with OpenMM☆73Updated last year
- ☆84Updated last year
- Calculation of interatomic interactions in molecular structures☆72Updated 2 months ago
- ☆39Updated 3 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆92Updated this week
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆51Updated last week
- Computational Chemistry Workflows☆52Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆74Updated last year
- ☆49Updated last year
- ☆53Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆47Updated 2 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆53Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆60Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆67Updated last week
- MD pharmacophores and virtual screening☆31Updated 10 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆32Updated 3 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week
- Analysis of contacts in molecular dynamics trajectories☆42Updated 5 years ago
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆44Updated 6 months ago
- Kinase-focused fragment library☆64Updated 2 weeks ago
- Binding pocket optimization based on force fields and docking scoring functions☆29Updated last week
- A Consensus Docking Plugin for PyMOL☆63Updated 4 months ago