Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.
A tool for the scattering form factors calculation from molecular dynamics trajectories of lipid bilayers.
This repository implements a Bayesian nonlinear regression model to estimate thermodynamic parameters from Langmuir monolayer compression isotherms
A Python implementation of the obstacle problem described in the paper "Morphological control of receptor-mediated endocytosis"
Free-energy profile of lapachol crossing a POPC bilayer (GROMACS, CHARMM36, umbrella sampling). Work in progress, documented as an open notebook.
Atomistic molecular dynamics analysis of thymol-derived compounds in POPC and POPE/POPG membranes using GROMACS and Python.
A Bayesian-constrained analysis software for small-angle scattering (SAS) data of complex membrane systems.
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