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ERC Consolidator Grant

DYNAPOL – Modeling approaches toward bioinspired dynamic materials

Abstract 

The DYNAPOL project will develop multiscale molecular models and use advanced computational simulation and machine learning techniques to discover the fundamental chemical-physical principles to learn how to design new classes of artificial materials with bio-inspired dynamic properties, or similar to those of living materials.



Description of the research project 

DYNAPOL will explore new routes to design new types of artificial materials for various technological applications. It will use innovative chemical-physical concepts, different from those on which technological materials are typically based, and exploit self-assembly properties. The idea is to take inspiration from nature and how it builds complex materials possessing fascinating properties, such as the ability to actively respond to different types of external stimuli: environmental (temperature, salt concentrations, pressure), biological (specific interactions with proteins or tissues), chemical and physical. Examples of similar natural supramolecular materials are microtubules or protein filaments, which can reconfigure in response to specific inputs.
In order to design bioinspired artificial polymeric materials it is necessary to understand in detail the molecular principles that control their dynamic behavior, and to learn the relationships existing between the chemical structure of the constitutive self-assembling building blocks and the dynamic properties of the assemblies that these form across various spatio-temporal scales. To this end, the DYNAPOL project will use multiscale molecular models, advanced molecular simulation techniques and machine learning. The models obtained will be validated through continuous comparison with experimental data from various international collaborations. This is a highly multidisciplinary research with a pioneering character, which will avail of the close collaboration between chemists, physicists, engineers and computer scientists.

Impact Β 

DYNAPOL is a fundamental research project that aims at exploring approaches and trace new routes toward innovative technological materials. The results of this project will impact various research fields and technological areas of high current interest, such as biomedical, pharmaceutical, energy, chemical. At the same time it will develop new knowledge allowing to explore applications not yet foreseen in the field of innovative materials and complex molecular systems.

Giovanni M. Pavan Lab Follow

We explore new routes in physical chemistry, self-assembly & bioinspired materials with molecular modeling, computer simulations & ML. @PoliTOnews @supsi_ch

LabPavan
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chemrxivcomp ChemRxiv Theoretical and Computational Chemistry @chemrxivcomp ·
23 Mar

Into the Dynamics of Rotaxanes at Atomistic Resolution https://ift.tt/I3qsX8i

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labpavan Giovanni M. Pavan Lab @labpavan ·
23 Mar

Studying the dynamics of rotaxanes @ submolecular resolution & on experimentally-relevant timescales is key for rational design, but difficult experimentally & computationally.🀯
Now @ChemRxiv "Into the Dynamics of Rotaxanes at Atomistic Resolution"!πŸ§πŸš€πŸ₯³
https://ift.tt/I3qsX8i

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researchersjob RJ @researchersjob ·
15 Mar

Multiscale modeling and machine learning approaches used to study @LabPavan @JPhysChem
the structural and dynamical complexity of bicomponent and multicomponent micelles. Learn more about the pathways to dynamic reconfigurability https://know-todays-news.com/bicomponent-surfactant-micelles/

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vkrbek Larissa von Krbek @vkrbek ·
10 Mar

Really excited to be co-organising this year's #SysChem23 together with the wonderful @DDasLab, @LaurenZarzar, @giuliosflask, and @Hermanslab!
Follow @syschem23 for updates or check out the website πŸ‘‡

#ChemTwitter
#AcademicTwitter https://twitter.com/syschem23/status/1634177491622346753

Systems Chemistry Symposium 2023 @syschem23

Hey #SystemsChemistry enthusiasts! The virtual Systems Chemistry Symposium #SysChem23 goes into its 3rd round
πŸ“† Save the date: 10-11 July
πŸ”ƒπŸ—£οΈSpread the word

πŸ‘€We'll keep you posted on details and invited speakers here or on our website πŸ‘‡
http://www.systemschem.com

#ChemTwitter

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matteocionimc Matteo Cioni @matteocionimc ·
10 Mar

Who knew metal surfaces could have an identity crisis? πŸ€–πŸ€― Thrilled to announce my first paper as first author in @LabPavan, where we use machine learning to uncover their innate dynamics: https://twitter.com/LabPavan/status/1634143211051446272

Giovanni M. Pavan Lab @LabPavan

Always thought of metals as static hard-matter?βš™οΈπŸ”§

Come @JChemPhys to see deep-potential MD simulations & ML from SOAP data revealing metal surfaces as you never saw them before!πŸ§πŸš€πŸ”₯

https://aip.scitation.org/doi/10.1063/5.0139010

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