wlsong / PyLipIDLinks
A python toolkit for analysing membrane protein-lipid interactions.
☆63Updated 2 years ago
Alternatives and similar repositories for PyLipID
Users that are interested in PyLipID are comparing it to the libraries listed below
Sorting:
- Simple protein-ligand complex simulation with OpenMM☆85Updated last year
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆66Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 5 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 2 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆125Updated this week
- An application for configuring and running simulations with OpenMM☆71Updated 3 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆151Updated last week
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆69Updated this week
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆28Updated 3 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 2 years ago
- An interoperable Python framework for biomolecular simulation.☆118Updated this week
- AI-powered Virtual Screening☆82Updated 2 years ago
- ☆54Updated 2 years ago
- Trusted force field files for gromacs☆53Updated 8 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆56Updated this week
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆35Updated this week
- ☆65Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 2 months ago
- Analysis of non-covalent interactions in MD trajectories☆58Updated 6 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated 3 weeks ago
- A python module to plot secondary structure schemes☆25Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆112Updated 8 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- The public versio☆59Updated 2 years ago
- Calculation of interatomic interactions in molecular structures☆100Updated 10 months ago
- Modeling with limited data☆59Updated this week
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆33Updated last week
- 3D pharmacophore signatures and fingerprints☆104Updated 2 months ago
- Open-source tool for synthons-based library design.☆81Updated 6 months ago