CMSP Seminar (Atomistic Simulation Webinar Series): Wednesday 3 March 2021 at 11 a.m.

[CMSP Seminars Secretariat]

Virtual - Zoom Meeting

*CMSP Atomistic Simulation Webinar Series*
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* * **Wednesday, 3 March 2021 at 11:00 a.m.** * *

Speaker: *Martin STOEHR*(Department of Physics and Materials Science, 
Universityof Luxembourg)

Title: *van der Waals Dispersion Interactions in Biomolecular Systems*

Register in advance at:
https://zoom.us/meeting/register/tJ0tdemspjkvE9EeAiCSb4T_zZypr8qwmo9g
After registering, you will receive a confirmation email containing 
information about joining the seminar.


Abstract:
Non-covalent interactions are paramount for the structure, stability, 
dynamics and response of biomolecular systems. Along with hydrogen 
bonding and electrostatics, van der Waals (vdW) dispersion contributes a 
crucial part in this regard. vdW forces arise from the long-range 
correlation between electrons and is inherently quantum-mechanical and 
many-body in nature. However, common approaches adopting a 
phenomenological, atom-pairwise formalism to describe biomolecular 
systems fail to capture the full complexity of vdW dispersion. In this 
webinar, I go beyond the pairwise approximation and present our recent 
advances within the many-body dispersion framework. Our developments 
enable the description and analysis of non-local electronic response, 
the range of vdW forces, and electron correlation beyond the 
random-phase approximation. This new set of tools and methods allows to 
show the heterogeneous character of electronic response in solvated 
systems, provides new insights into the non-local coupling within 
biomolecules, and highlights the role of so-far neglected contributions 
to the intermolecular interactions in realistic systems. For example, 
the quantum-mechanical many-body treatment of vdW dispersion reveals the 
importance of beyond-pairwise interactions in the context of protein 
folding and suggests a long-range persistence of electron correlation. 
This offers a new view on biomolecular processes, where electronic 
quantum fluctuations facilitate the emergence of collective dynamics 
instead of the traditional focus on local structural modifications. 
Overall, this webinar highlights the relevance of quantum many-body 
effects for the interactions in biomolecular systems and how they can 
provide a more comprehensive way of understanding complex processes such 
as protein folding, enzymatic action or allostery.


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/  <https://www.ictp.it/>

    
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