Pinned Repositories
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 ".
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
A framework for the analysis of the dynamics of particle trajectories
gmplabtools
LENS
Supporting data of submitted paper "Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling".
lipids-comparison
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)
TimeSOAP
GMPavanLab's Repositories
GMPavanLab/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
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)
GMPavanLab/cpctools
System analysis with soap fingerprints
GMPavanLab/LENS
Supporting data of submitted paper "Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling".
GMPavanLab/CyclicPeptideNTs
Supporting data and molecular dynamics input data for the paper: "Self-assembly Mechanism of Cyclic Peptide Monolayers by a Supramolecular Hinge ".
GMPavanLab/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"
GMPavanLab/dynsight
A framework for the analysis of the dynamics of particle trajectories
GMPavanLab/TimeSOAP
GMPavanLab/AuNP
GMPavanLab/CageReact
GMPavanLab/CGExplore
A general tool set for working with coarse-grained stk models
GMPavanLab/DefectsTracker_METALS
GMPavanLab/Descriptors
It contains all the code used for: "A data-driven approach to classify descriptors based on their efficiency in translating noisy trajectories into physically-relevant information"
GMPavanLab/DynMetSurf
Repo containing the files for "Innate Dynamics and Identity Crisis of a Metal Surface Unveiled by Machine Learning of Atomic Environments"
GMPavanLab/LEAP
GMPavanLab/mbare_ucl
mbare_ucl
GMPavanLab/MicellesML
GMPavanLab/NPsuperlattices
GMPavanLab/StrDynRel
Supporting data of submitted paper "Machine learning of microscopic structure-dynamics relationships in complex molecular systems".
GMPavanLab/Water_SOAP
GMPavanLab/Wateropti
Supporting data for wateropti paper
GMPavanLab/Azo_Peptides
This repository contains the set of data shown in the paper "Emergence of Photomodulated Protometabolism by Short Peptide-based Assemblies"
GMPavanLab/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, ...)
GMPavanLab/HiddenInformation
Contains all the data used in the paper "Relevant, hidden, and frustrated information in high-dimensional analyses of complex dynamical systems with internal noise"
GMPavanLab/Macrocycles2
GMPavanLab/Macrocycles3
GMPavanLab/MIMs
GMPavanLab/Optimal-Spatiotemporal-Resolutions
It contains all the code used for: "Optimal Spatiotemporal Resolutions"
GMPavanLab/Porphyrin-SPcapping
Structures and topologies of submitted paper "Controlling the length of porphyrin-based supramolecular polymers via coupled equilibria and dilution induced self-assembly"
GMPavanLab/timeseries_analysis
Code for unsupervised clustering of time-correlated data.