wlsong / PyLipID
A python toolkit for analysing membrane protein-lipid interactions.
☆63Updated last year
Alternatives and similar repositories for PyLipID:
Users that are interested in PyLipID are comparing it to the libraries listed below
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆58Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆78Updated 9 months ago
- Simple protein-ligand complex simulation with OpenMM☆82Updated last year
- ☆53Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆141Updated 3 months ago
- Modeling with limited data☆56Updated 4 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- An application for configuring and running simulations with OpenMM☆62Updated 4 months ago
- Trusted force field files for gromacs☆45Updated 4 months ago
- ☆48Updated last month
- binding free energy estimator 2☆112Updated 3 months ago
- ☆64Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆122Updated last week
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆32Updated last week
- Random Acceleration Molecular Dynamics in GROMACS☆36Updated 8 months ago
- Force Fields☆56Updated last month
- Analysis of non-covalent interactions in MD trajectories☆55Updated 2 months ago
- ☆55Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆64Updated 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 last month
- ☆69Updated 8 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- A tool for setting up free energy simulations.☆35Updated 2 years ago
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆28Updated 2 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆60Updated 3 years ago
- OpenMM plugin to interface with PLUMED☆66Updated 3 weeks ago
- AI-powered Virtual Screening☆82Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆67Updated 2 months ago