A Python toolkit for the analyis of lipid membrane simulations

Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.

💻 Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.

Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (bottom-up) and experimental data (top-down)

LipidHunter is capable to perform bottom up identification of lipids from LC-MS/MS and shotgun lipidomics data by resembling a workflow of manual spectra annotation. LipidHunter generates interactive HTML output with its unique six-panel-image, which provides an easy way to review, store, and share the identification results.

LORA: Lipid Over-Representation Analysis

Set of python scripts to extend the capabilities of the LIPMIX software for analyzing small-angle scattering data from lipid systems (as part of the ATSAS package).

💻 Automatic lipid mapping topology writer

epiLipidome Identifier and Optimized Nomenclature

Bayesian nonparametric inference of ligand binding kinetics from molecular dynamics simulations.