Guest Seminar - Exploring Hidden Structural Insights with Continuous Symmetry and Chirality Measures - Prof. Inbal Tuvi-Arad

Abstract

Symmetry and chirality play a central role in numerous natural phenomena. In the realm of chemistry,these concepts are often viewed as key factors influencing molecular structures, governing the interaction of light with matter and determining mechanisms of structural change. While the idea of perfect symmetry is theoretically appealing, both experimental and computational studies reveal that real-world structures often exhibit approximate symmetry. This arises from factors such as conformational flexibility, molecular dynamics, crystallization conditions, chemical reactions, and environmental influences. Examining molecules by quantifying their deviations from the nearest symmetric or achiral structure provides valuable insights into their reactivity, highlights anomalous cases, and sheds light on mechanisms of symmetry breaking. This perspective regards symmetry and chirality as continuous quantitative properties of three-dimensional structures rather than binary attributes.

This approach was introduced in the early 1990s1,2 with the development of the continuous symmetry measure (CSM) and continuous chirality measure (CCM). These molecular descriptors quantify the extent of distortion relative to the nearest symmetric (or achiral) structure. Recent algorithmic advancements3-6 have significantly improved the accuracy and computational efficiency of these measures, enabling their application to a wide range of molecular systems, including organic, inorganic, and biochemical structures. The talk will highlight the contributions of CSM and CCM analyses in chemistry, spanning small molecules, crystallographic unit cells, and protein homomers.

References

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Alon, G. & Tuvi-Arad, I. (2018). J. Math. Chem. 56(1), 193–212.

Tuvi-Arad, I. & Alon, G. (2019). J. Cheminform. 11(1), 39.

Alon, G., Ben-Haim, Y. & Tuvi-Arad, I. (2023). J. Cheminform. 15(1), 106.

Tuvi-Arad, I. Shalit, Y. & Alon, G. (2024). J. Chem. Inf. Model. 64(14), 5375-5380.