Starts 3 Mar 2021 11:00
Ends 3 Mar 2021 12:00
Central European Time
Search
Search in Conferences:
CMSP Seminar (Atomistic Simulation Webinar Series): van der Waals Dispersion Interactions in Biomolecular Systems
Virtual
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.
Registration at:
https://zoom.us/meeting/register/tJ0tdemspjkvE9EeAiCSb4T_zZypr8qwmo9g
After registering, you will receive a confirmation email containing information about joining this seminar.
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.
Registration at:
https://zoom.us/meeting/register/tJ0tdemspjkvE9EeAiCSb4T_zZypr8qwmo9g
After registering, you will receive a confirmation email containing information about joining this seminar.