GMPavanLab

SwarmCGM

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)

cpctools

System analysis with soap fingerprints

LENS

Supporting data of submitted paper "Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling".

dynNP

Repository for the code used to reproduce the analysis and the simulations for the paper "Machine Learning of Atomic Dynamics and Statistical Surface Identities in Gold Nanoparticles"

dynsight

gmplabtools

TimeSOAP

AuNP

CageReact

CGExplore

A general tool set for working with coarse-grained stk models

DynMetSurf

Repo containing the files for "Innate Dynamics and Identity Crisis of a Metal Surface Unveiled by Machine Learning of Atomic Environments"

mbare_ucl

mbare_ucl

MicellesML

MLdefectometer

Repository intended for the storing of data and additional information of the paper "Classifying soft self-assembled materials via unsupervised machine learning of defects" (in progress .. )

NPsuperlattices

StrDynRel

Supporting data of submitted paper "Machine learning of microscopic structure-dynamics relationships in complex molecular systems".

Water_SOAP

Wateropti

Supporting data for wateropti paper

Azo_Peptides

This repository contains the set of data shown in the paper "Emergence of Photomodulated Protometabolism by Short Peptide-based Assemblies"

C14-Catenane

Input files for the paper "Synthesis of C60/[10]CPP-Catenanes by Regioselective, Nanocapsule-Templated Bingel Bis-Addition". The folder contains the input files for reproducing the figure 4 of the main paper and supplementary information (mdp, topologies, plumed files, residence times, ...)

ComplexSPs

Structures, topologies and data of submitted paper "Molecular Communications in Complex Systems of Dynamic Supramolecular Polymers"

Controlling-Exchange-Pathways

The repo is intended for the storing of scripts used in the paper "Controlling Exchange Pathways in Dynamic Supramolecular Polymers by Controlling Defects"

CyclicPeptideNTs

Supporting data and molecular dynamics input data for the paper: "Self-assembly Mechanism of Cyclic Peptide Monolayers by a Supramolecular Hinge ".

GG_macrocycle

Macrocycles2

Macrocycles3

MIMs

Porphyrin-SPcapping

Structures and topologies of submitted paper "Controlling the length of porphyrin-based supramolecular polymers via coupled equilibria and dilution induced self-assembly"

timeseries_analysis

Code for unsupervised clustering of time-correlated data.

TubulinNCs

This repository contains the set of data shown in the paper "Reconstitution of microtubule into GTP-responsive nanocapsules".