CMSP Seminar IN PERSON (Atomistic Simulation Webinar Series): 30 March at 11:00 in Euler LH, Prof. Giovanni M. Pavan

[CMSP Seminars Secretariat]

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Atomistic Simulation Webinar Series
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_
IN PERSON_

+ Zoom 
(https://zoom.us/meeting/register/tJYqdeqoqz4qGdbLf9AvJcQqvzs1RtDc0ed9)


** * * Wednesday, 30 March 2022 at 11:00*****in Euler Lecture Hall 
(LB)** * **

Speaker:*Prof. Giovanni M. Pavan *(Politecnico di Torino, Torino - Italy 
& University of Applied Sciences and Arts of Southern Switzerland, 
Lugano-Viganello - Switzerland)


Title:***Innate Dynamics and Molecular Communication Networks in Complex 
Self-Assembling Molecular Systems
*

_Abstract_:

Supramolecular polymers, composed of monomers that self-assemble via 
non-covalent interaction into, e.g., 1D, 2D, or 3D structures (or 
materials), are attracting increasing interest in many fields.1 In such 
self-assembled systems, the constitutive building-blocks obey to a 
well-defined supramolecular equilibrium.2 This imparts an intrinsically 
dynamic character to the assemblies that populate the system, which 
exist as exquisitely statistical/dynamical entities in continuous 
communication with each other and with the external environment, 
generating de facto a complex molecular system.

While typical experimental approaches allow to obtain average ensemble 
information on the dynamics of the entire system,3 advanced simulation 
approaches may provide submolecular resolution insights into the origin 
of the dynamics of the (individual) assemblies.4 However, learning how 
to master such complex molecular systems requires to enter into their 
innate dynamics at a submolecular resolution, in order to obtain 
information on the molecular processes that control them.

In this talk, I will provide an overview of the computational approaches 
that we recently adopted to reconstruct the structural dynamics of 
self-assembling molecular systems. This journey brought us into the 
study of their complexity,5 of their fluctuations,6 and of data-driven 
approaches to compare and classify them.7 We are coming out with a new 
perspective, which contains general concepts that can be transferred to 
a variety of complex molecular systems and hold great potential for many 
applications.

 1.

    Aida, T.; Meijer, E. W.; Stupp, S. I. Science 2012, 335, 813-817

 2.

    a) Lehn, J.-M. Prog. Polym. Sci. 2005, 30, 814–831; b) Davis, A. V.,
    Yeh, R. M. & Raymond, K. N. Proc. Natl Acad. Sci.

    USA 2002, 99, 4793–4796

 3.

    a) Baker, M. B.; Pavan, G. M.; Meijer, E. W.; et al. Nat. Commun.
    2015, 6, 6234; b) Lou, X.; Meijer, E. W.; et al. Nat.

    Commun. 2017, 8, 15420

 4.

    Bochicchio, D.; Salvalaglio, M.; Pavan, G. M. Nature Commun., 2017,
    8, 147

 5.

    Crippa, M.; Perego, C.; de Marco, A.; Pavan, G. M. Nature Commun.,
    2022, in press (ChemRxiv 2021, 10.26434/chemrxiv-

    2021-vm2hs)

 6.

    a) Gasparotto, P.; Bochicchio, D.; Ceriotti, M.; Pavan, G. M. J.
    Phys. Chem. B 2020, 124, 589-599; b) de Marco, A. L.;

    Bochicchio, D.; Gardin, A.; Doni, G.; Pavan, G. M. ACS Nano 2021,
    15, 14229–14241

 7.

    Gardin, A.; Perego, C.; Doni, G.; Pavan, G. M. ArXiv 2021,
    arXiv:2112.08044


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CMSP Seminars support:OnlineCMSP at ictp.it  

CMSP, Condensed Matter & Statistical Physics Section
http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

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