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aunp

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, ...)

cagereact

cgexplore

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

complexsps

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

cont

Storage of the structures used in the paper "Porous Covalent Organic Nanotubes and Toroids"

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"

cpctools

System analysis with soap fingerprints

cyclicpeptidents

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

dynmetsurf

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

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

gg_macrocycle

gmplabtools

lens

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

lipids-comparison

macrocycles2

macrocycles3

mbare_ucl

mbare_ucl

micellesml

mims

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

porphyrin-spcapping

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

rollingnp

Towards chemotactic supramolecular nanoparticles: from autonomous surface motion following specific chemical gradients to multivalency-controlled disassembly

strdynrel

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

swarm-cg

Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

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)

timeseries_analysis

Code for unsupervised clustering of time-correlated data.