GMPavanLab's repositories
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"
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 .. )
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 ".
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".