GMPavanLab's repositories
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.
Wateropti
Supporting data for wateropti paper
StrDynRel
Supporting data of submitted paper "Machine learning of microscopic structure-dynamics relationships in complex molecular systems".
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, ...)
CGExplore
A general tool set for working with coarse-grained stk models
CyclicPeptideNTs
Supporting data and molecular dynamics input data for the paper: "Self-assembly Mechanism of Cyclic Peptide Monolayers by a Supramolecular Hinge ".
Azo_Peptides
This repository contains the set of data shown in the paper "Emergence of Photomodulated Protometabolism by Short Peptide-based Assemblies"
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
ComplexSPs
Structures, topologies and data of submitted paper "Molecular Communications in Complex Systems of Dynamic Supramolecular Polymers"
TubulinNCs
This repository contains the set of data shown in the paper "Reconstitution of microtubule into GTP-responsive nanocapsules".
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 .. )