{"89431":{"#nid":"89431","#data":{"type":"event","title":"(11-0927) Prof. Jose Gascon, University of Connecticut","body":[{"value":"\u003Cp\u003EProf. Jose Gascon, University of Connecticut\n\u003C\/p\u003E\n\u003Cp\u003EQuantum Chemistry in biologically relevant molecules and molecular events\n\u003C\/p\u003E\n\u003Cp\u003EPhysical Chemistry Seminar Series\n\u003C\/p\u003E\n\u003Cp\u003EThe focus of this talk is about the computation of electronic structure of reaction centers and chromophores in biomacromolecules. Quantum detail is highly relevant not only to fully characterize molecular structures but also to model biologically relevant molecular events. With this in mind, I will present a number of tools to carry out these calculations using, as the central approach, QM\/MM. As applications, I will show that QM derived polarization descriptors can lead to a substantial improvement in the refinement of X-ray structures and the computation of protein-ligand docking. Lastly, I will talk about the incorporation of quantum detail in the computation of the energy storage mechanism in squid rhodopsin via the connection of a thermodynamic cycle connecting two different levels of theory, MM and QM\/MM.\n\u003C\/p\u003E\n\u003Cp\u003EFor more information contact \u003Ca href=\u0022mailto:angelo.bongiorno@chemistry.gatech.edu\u0022\u003EProf. Angelo Bongiorno\u003C\/a\u003E (404-385-5169).\u003C\/p\u003E","summary":null,"format":"limited_html"}],"field_subtitle":"","field_summary":[{"value":"Prof. Jose Gascon, University of Connecticut\n\nQuantum Chemistry in biologically relevant molecules and molecular events\n\nPhysical Chemistry Seminar Series","format":"limited_html"}],"field_summary_sentence":[{"value":"Prof. Jose Gascon, University of Connecticut"}],"uid":"27275","created_gmt":"2011-06-10 00:00:00","changed_gmt":"2016-10-08 01:50:49","author":"Shirley Tomes","boilerplate_text":"","field_publication":"","field_article_url":"","field_event_time":{"event_time_start":"2011-09-27T17:00:00-04:00","event_time_end":"2011-09-27T18:00:00-04:00","event_time_end_last":"2011-09-27T18:00:00-04:00","gmt_time_start":"2011-09-27 21:00:00","gmt_time_end":"2011-09-27 22:00:00","gmt_time_end_last":"2011-09-27 22:00:00","rrule":null,"timezone":"America\/New_York"},"extras":[],"related_links":[{"url":"http:\/\/chemistry.uconn.edu\/gascon.html","title":"Prof. Jose Gascon, University of Connecticut"}],"groups":[{"id":"85951","name":"School of Chemistry and Biochemistry"}],"categories":[],"keywords":[{"id":"89","name":"chemistry"}],"core_research_areas":[],"news_room_topics":[],"event_categories":[{"id":"1795","name":"Seminar\/Lecture\/Colloquium"}],"invited_audience":[],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[{"value":"\u003Cstrong\u003EShirley Tomes\u003C\/strong\u003E\u003Cbr \/\u003EChemistry \u0026amp; Biochemistry\u003Cbr \/\u003E\u003Ca href=\u0022http:\/\/www.gatech.edu\/contact\/index.html?id=st81\u0022\u003EContact Shirley Tomes\u003C\/a\u003E\u003Cbr \/\u003E\u003Cstrong\u003E404-894-0591\u003C\/strong\u003E","format":"limited_html"}],"email":[],"slides":[],"orientation":[],"userdata":""}}}