{"288731":{"#nid":"288731","#data":{"type":"event","title":"Supercomputing, Virtual screening and molecular discovery: methods, applications and challenges","body":[{"value":"\u003Ch5\u003E\u003Cstrong\u003ESchool of Physics Soft Condensed Matter \u0026amp; Biophysics Series: Dr. Jerome Baudry, Oak Ridge National Lab and UT Knoxville\u003C\/strong\u003E \u003Cbr \/\u003E\u003C\/h5\u003E\u003Cp\u003EWe present and discuss, in the context of the drug discovery pipeline, recent computational developments that enable the virtual screening of massive databases of chemicals against a large number of protein structures. We present \u0022ensemble docking\u0022 applications of virtual screening in multiple protein structures that identify new protein ligands and explore biochemical pathways. We also discuss fundamental and challenging aspects of these very large virtual screening approaches.\u003C\/p\u003E","summary":null,"format":"limited_html"}],"field_subtitle":"","field_summary":"","field_summary_sentence":[{"value":"Supercomputing, Virtual screening and molecular discovery: methods, applications and challenges"}],"uid":"27664","created_gmt":"2014-04-07 11:16:54","changed_gmt":"2016-10-08 02:07:30","author":"Alison Morain","boilerplate_text":"","field_publication":"","field_article_url":"","field_event_time":{"event_time_start":"2014-04-15T21:00:00-04:00","event_time_end":"2014-04-15T22:00:00-04:00","event_time_end_last":"2014-04-15T22:00:00-04:00","gmt_time_start":"2014-04-16 01:00:00","gmt_time_end":"2014-04-16 02:00:00","gmt_time_end_last":"2014-04-16 02:00:00","rrule":null,"timezone":"America\/New_York"},"extras":[],"groups":[{"id":"126011","name":"School of Physics"}],"categories":[],"keywords":[{"id":"91041","name":"applications and challenges"},{"id":"6673","name":"methods"}],"core_research_areas":[],"news_room_topics":[],"event_categories":[{"id":"1795","name":"Seminar\/Lecture\/Colloquium"}],"invited_audience":[{"id":"78761","name":"Faculty\/Staff"}],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[{"value":"\u003Cp\u003E\u003Ca href=\u0022mailto:alison.morain@physics.gatech.edu\u0022\u003Ealison.morain@physics.gatech.edu\u003C\/a\u003E\u003C\/p\u003E","format":"limited_html"}],"email":[],"slides":[],"orientation":[],"userdata":""}}}