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DTSTART;TZID=Europe/London:20220404T110000
DTEND;TZID=Europe/London:20220404T120000
DTSTAMP:20260513T215356
CREATED:20220324T130359Z
LAST-MODIFIED:20220324T131245Z
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SUMMARY:TYC Journal Club: Moiré materials and flat bands: the case of twisted transition metal dichalcogenides bilayers
DESCRIPTION:Software solutions to the challenges of materials modelling Share on X\n\nSoftware solutions to the challenges of materials modelling Share on X\n\n\n\n\nJoin us on Monday 4 April at 11am on Zoom. \n\n\n\nIn this meeting\, Valerio Vitale will discuss his work on:Moiré materials and flat bands: the case of twisted transition metal dichalcogenides bilayers. \n\n\n\nIntro to the physics of moiré materials and the field of twistronicsFlat bands and electron correlation Twisted transition metal dichalcogenides (TMDs) bilayers as a realisation of moiré materialsChallenges in modelling the atomic and electronic structure of moiré materialsOur multiscale approach: Classical force fields and ab initio tight-bindingResultsConclusions\n\n\n\nHope to see you all there! \n\n\n\nJoining on Zoom:https://ucl.zoom.us/j/708748699?pwd=MU50Wi9Dc1IyTkcxenRBalY5dm9rZz09 Meeting ID: 708 748 699Password: TYCJC
URL:https://thomasyoungcentre.org/event/tyc-journal-club-moire-materials-and-flat-bands-the-case-of-twisted-transition-metal-dichalcogenides-bilayers/
CATEGORIES:Journal Club
ATTACH;FMTTYPE=image/jpeg:https://thomasyoungcentre.org/wp-content/uploads/2021/11/cropped-TYC-Logo_blue_on_white_2.jpg
ORGANIZER;CN="Vasileios Fotopoulos Fotis":MAILTO:vasileios.fotis.19@ucl.ac.uk
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DTSTART;TZID=Europe/London:20220412T120000
DTEND;TZID=Europe/London:20220412T130000
DTSTAMP:20260513T215356
CREATED:20220407T135808Z
LAST-MODIFIED:20220407T135811Z
UID:2808-1649764800-1649768400@thomasyoungcentre.org
SUMMARY:New catalytic mechanisms in carbohydrate-active enzymes (CAZymes) unveiled by computer simulation
DESCRIPTION:Professor Carme RoviraDepartment of Inorganic and Organic Chemistry & Institute of Computational and Theoretical Chemistry (IQTCUB)\, University of Barcelona \n\n\n\nJoin the Seminar here  \n\n\n\nAbstract: \n\n\n\nCarbohydrate-active enzymes (CAZymes)\, such as glycoside hydrolases and glycosyltransferases\, constitute the main machinery for the degradation\, synthesis and modification of carbohydrates in nature. They have a myriad of industrial and biotechnological applications\, ranging from biofuel production to biotherapeutics. Understanding how carbohydrate are processed by CAZymes\, identifying the catalytic residues\, the role of enzyme conformational transitions and the conformation of the substrate at the transition state of the chemical reaction\, can guide inhibitor design.  Using state-of-art simulation techniques such as ab initio quantum mechanics/molecular mechanics (QM/MM) and metadynamics [1-3] we have contributed to answer these questions\, providing an atomistic view of enzyme action. In this talk I will describe some of the CAZyme mechanisms that we have recently investigated [4-6]\, in a collaborative work with research groups of structural and chemical biology. \n\n\n\n[1] Laio\, A.; Parrinello\, M. Proc. Nat. Acad. Sci. U.S.A. 2002\, 99\, 12562-12566. \n\n\n\n[2] Ardèvol\, A.; Rovira\, C. J. Am. Chem. Soc. 2015\, 137\, 7528-7547. \n\n\n\n[3] J. Coines\, L. Raich\, C. Rovira. Curr. Opin. Chem. Biol. 2019\, 53\, 183-191. \n\n\n\n[4]  L. F. Sobala\, G. Speciale\, S. Zhu\, L. Raich\, N. Sannikova\, A. J. Thompson\, Z. Hakki\, D. Lu\, Y. Zhang\, S. S. K. Abadi\, A. R. Lewis\, V. Rojas-Cervellera\, G. Bernardo-Seisdedos\, O. Millet\, J. Jiménez-Barbero\, A. J. Bennet\, M. Sollogoub\, C. Rovira\, G. J Davies\, S. J. Williams\, ACS Cent. Sci. 2020\, 6\, 760–770. \n\n\n\n[5] M. K. Bilyard\, H. Bailey\, L. Raich\, M. Gafitescu\, T. Machida\, J. Iglesias-Fernández\, S. S. Lee\, C. D. Spicer\, C. Rovira\, W. W. Yue\, B. G. Davis\, Nature 2018\, 563\, 235–240. \n\n\n\n[6] M. A. B. Morais\, J. Coines\, M. N. Domingues\, R. A. S. Pirolla\, C. C. C. Tonoli\, C. R. Santos\, J. B. L. Correa\, F. C. Gozzo\, C. Rovira\, M. T. Murakami. Nat. Commun. 2021\, 12\, 367.
URL:https://thomasyoungcentre.org/event/new-catalytic-mechanisms-in-carbohydrate-active-enzymes-cazymes-unveiled-by-computer-simulation/
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