wlsong / PyLipID
A python toolkit for analysing membrane protein-lipid interactions.
☆60Updated last year
Related projects ⓘ
Alternatives and complementary repositories for PyLipID
- Simple protein-ligand complex simulation with OpenMM☆73Updated last year
- ☆49Updated last year
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆53Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆63Updated last year
- Trusted force field files for gromacs☆40Updated 3 weeks ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆70Updated 5 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- binding free energy estimator 2☆108Updated 2 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆74Updated last year
- ☆52Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆119Updated last week
- Analysis of non-covalent interactions in MD trajectories☆51Updated last year
- A python module to plot secondary structure schemes☆25Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆13Updated this week
- ☆39Updated 4 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆32Updated 4 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- ☆64Updated 10 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆49Updated 3 months ago
- Force Fields☆54Updated last week
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆26Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆102Updated 6 months 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
- Calculation of interatomic interactions in molecular structures☆79Updated 2 months ago
- Kinase-focused fragment library☆64Updated last week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆137Updated 3 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆95Updated 2 weeks ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆15Updated 4 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year