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VERSION:2.0
PRODID:-//University of Liverpool Computer Science Seminar System//v2//EN
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DTSTAMP:20260408T233847Z
UID:Seminar-MIF-1483@lxserverA.csc.liv.ac.uk.csc.liv.ac.uk
ORGANIZER:CN=Othon Michail:MAILTO:Othon.Michail@liverpool.ac.uk
DTSTART:20260310T140000
DTEND:20260310T150000
SUMMARY:MIF Series
DESCRIPTION:Gil Alon: Continuous symmetry measures of molecules and crystals.\n\nThe CSM (Continuous Symmetry Measure) was developed in the 1990s by Avnir, Peleg and Zabrodsky as a measure for the symmetry level of molecules ([1]). For a given molecular structure, the calculation of the CSM is a nontrivial task. Over the past 8 years, we have developed exact and approximate algorithms for the calculation of the CSM in various conditions, depending on the size and type of the molecules ([2]-[5]).\nIt is natural to try to extend these methods to the symmetry analysis of crystals, where we could have a continuous scale on which the fit of a given crystal to a given space symmetry group will be measured.\nIn this talk I will focus on the algorithmic side of our work, and describe the methods we developed for molecules, and our recent work on measuring the centrosymmetry of crystal structures ([6]).\nJoint work with Inbal Tuvi-Arad.\n[1] Hagit Zebrowski, Shnuel Peleg and David Avnir, Continuous Symmetry Measures, Journal of The American Chemical Society, 114, 7843–7851 (1992).\n[2] Gil Alon and Inbal Tuvi Arad, Improved Algorithms for Symmetry Analysis: Structure Preserving Permutations, Journal of Mathematical Chemistry, 56, 193-212 (2018).\n[3] Inbal Tuvi-Arad and Gil Alon, Improved Algorithms for Quantifying the Near Symmetry of Proteins: Complete Side Chains Analysis, Journal of Cheminformatics, 11:39, 1-11 (2019).\n[4] Gil Alon, Yuval Ben-Haim and Inbal Tuvi-Arad, Continuous symmetry and chirality measures: approximate algorithms for large molecular structures, Journal of Cheminformatics, 5, 106 (2023).\n[5] Inbal Tuvi-Arad, Yaffa Shalit and Gil Alon, CSM Software: Continuous Symmetry and Chirality Measures for Quantitative Structural Analysis, Journal of Chemical Information and Modeling, 64, 14 (2024).\n[6] Inbal Tuvi-Arad and Gil Alon, Quantitative determination of approximate centrosymmetry in P1 organic crystals, CrystEngComm, advance article, DOI: https://doi.org/10.1039/D5CE01181G\n\nhttps://www.csc.liv.ac.uk/research/seminars/abstract.php?id=1483
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