{"669670":{"#nid":"669670","#data":{"type":"event","title":"Center for Computational Molecular Science and Technology (CCMST) Seminar","body":[{"value":"\u003Cp\u003E\u003Cstrong\u003ETitle: \u201cUnderstanding the chemical evolution of DNA: A theoretical\u0026nbsp;study of the photophysics of nucleobases\u2019 ancestors\u201d\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003EAbstract\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003ENatural DNA and RNA nucleobases are characterized by their photostability upon UV light\u003Cbr \/\u003E\r\ncontinuous exposition. The internal conversion channels, found along the main relaxation\u003Cbr \/\u003E\r\npathways of the five canonical nucleobases, ease the complete deactivation of the monomers\u003Cbr \/\u003E\r\nin an ultrafast timescale, preventing the generation of photolesions in the DNA strand1.\u003Cbr \/\u003E\r\nDetermining the structural and electronic factors that promote these desirable photostable\u003Cbr \/\u003E\r\nproperties can enormously help to understand the chemical evolution suffered by nucleobases\u2019\u003Cbr \/\u003E\r\nancestors during the prebiotic period to lead in the current genetic alphabet. In this way, the\u003Cbr \/\u003E\r\nscrutiny of the deactivation mechanism in modified nucleobases would shed light into the keys\u003Cbr \/\u003E\r\nwhich control the interesting photophysics and photochemistry of these systems.\u003C\/p\u003E\r\n\r\n\u003Cp\u003EIn this special report, we expose a complete static and dynamics analysis of oxo modified\u003Cbr \/\u003E\r\nnucleobases, proposed as nucleobases\u2019 ancestors2, at one of the most sophisticated\u003Cbr \/\u003E\r\nmulticonfigurational methods, XMS-CASPT23. The molecular dynamics of investigated\u003Cbr \/\u003E\r\nsystems have showed strong evidences of open-ring photodegradation along their decay routes,\u003Cbr \/\u003E\r\nalso corroborated by experimental observation4. These unexpected results shedding light on\u003Cbr \/\u003E\r\nthe effect of functionalization of aromatic rings and establish one of the first examples of\u003Cbr \/\u003E\r\nphotolabile nucleobase derivate.\u003C\/p\u003E\r\n","summary":"","format":"limited_html"}],"field_subtitle":"","field_summary":[{"value":"\u003Cp\u003EA\u0026nbsp;CCMST on understanding the chemical evolution of DNA.\u003C\/p\u003E\r\n","format":"limited_html"}],"field_summary_sentence":[{"value":"CCMST Seminar with Eva Vos"}],"uid":"36441","created_gmt":"2023-09-14 15:42:29","changed_gmt":"2023-09-14 15:42:29","author":"slawrence67","boilerplate_text":"","field_publication":"","field_article_url":"","field_event_time":{"event_time_start":"2023-10-03T16:00:00-04:00","event_time_end":"2023-10-03T17:00:00-04:00","event_time_end_last":"2023-10-03T17:00:00-04:00","gmt_time_start":"2023-10-03 20:00:00","gmt_time_end":"2023-10-03 21:00:00","gmt_time_end_last":"2023-10-03 21:00:00","rrule":null,"timezone":"America\/New_York"},"location":"Children\u2019s Healthcare Seminar Room, EBB","extras":[],"groups":[{"id":"85951","name":"School of Chemistry and Biochemistry"}],"categories":[],"keywords":[],"core_research_areas":[],"news_room_topics":[],"event_categories":[{"id":"1795","name":"Seminar\/Lecture\/Colloquium"}],"invited_audience":[{"id":"78761","name":"Faculty\/Staff"},{"id":"177814","name":"Postdoc"},{"id":"174045","name":"Graduate students"}],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[{"value":"\u003Cp\u003E\u003Cstrong\u003EHost:\u003C\/strong\u003E David Sherrill, Ph. D.\u003C\/p\u003E\r\n","format":"limited_html"}],"email":[],"slides":[],"orientation":[],"userdata":""}}}