Spatial Distribution of an Excitation along Biomolecular Chains and Their Geometrical Topology

Session Information

Location: amf. P7 | "Gheorghe Asachi" Technical University of Iași (TUIAȘI)
Day: 3. Wednesday 17
Time: 08:50-09:00
Chairperson: N/A

Presentation Details

Presentation Type: Poster presentation
Title: Spatial Distribution of an Excitation along Biomolecular Chains and Their Geometrical Topology
Abstract: Biomolecular chains play a crucial role in biochemical processes in living cells. Their functionality depends on multiple factors, including structural composition and chain geometry. Additionally, various types of excitations (e.g., electronic, vibronic,..) can alter the local distribution of charge density and electric dipole moments along the chain, thereby affecting the activity of the molecule’s active centre or the biomolecule as a whole. Due to quantum resonance effects, such excitations can form delocalized quantum states, which may induce changes at active centres distant from the initially excited node.

Chain geometry and topology strongly influence these states. Excitation behavior in a linear chain differs substantially from that in a cyclic (closed) structure. Particularly interesting are states formed in structures with nodal points, where the chain intersects itself. Depending on the position of the initially excited node, different states may emerge. These include states where the probability of finding the excitation is distributed over multiple regions of the structure, and those where it is significant only in a limited part of the chain while being practically absent elsewhere.

In our numerical study, we investigated the effect of chain topology on the spatial distribution of a single excitation along a closed chain with one intersection point dividing it into unequal parts. Three scenarios were considered: (1) excitation at the intersection point, (2) at the midpoint of a loop, and (3) at an arbitrary loop position. Results show that the position of the initially excited node strongly affects the excitation distribution. Comparisons with linear and cyclic chains without intersections highlight the role of geometrical topology. These findings suggest that applying mathematical topology principles could provide a more general understanding of excitation behaviour in complex biomolecular structures.

Presenter

Dr Dalibor Chevizovich
Institute of Nuclear Sciences "Vinca"- National institute of the Republic of Serbia, University of belgrade | Serbia

Authors

1. Chevizovich, Dalibor | Institute of Nuclear Sciences "Vinca"- National institute of the Republic of Serbia, University of belgrade
2. Galovic, Slobodanka | Institute of Nuclear Sciences "Vinca"- National institute of the Republic of Serbia, University of belgrade
3. Matic, Vasilije | Institute of Nuclear Sciences "Vinca"- National institute of the Republic of Serbia, University of belgrade