{"56214":{"#nid":"56214","#data":{"type":"event","title":"ChBE Spring2007 Seminar Series","body":[{"value":"\u003Cp\u003EBaron Peters, a Post-doc at CECAM ENS-Lyon, presents \u003Cem\u003EObtaining Reaction Coordinates by Likelihood Maximization\u003C\/em\u003E as part of ChBE\u0027s spring seminar series.\n\u003C\/p\u003E\n\u003Cp\u003E* Refreshments will be served at 3:30 PM in the Lower Level 1 Gossage Atrium\u003Cbr \/\u003E\n* Lecture commences at 4:00 PM in L1255 in the Ford ES\u0026amp;T Building\n\u003C\/p\u003E\n\u003Cp\u003ESeminar Abstract\u003Cbr \/\u003E\nWhen a few strong bonds are broken or formed in a reaction, unstable modes at saddle points on\u003Cbr \/\u003E\nthe potential energy surface are good reaction coordinates. However, complex processes like\u003Cbr \/\u003E\nprotein folding and nucleation involve the disruption and reorganization of many weak bonds\u003Cbr \/\u003E\neach of strength comparable to kT. Reaction coordinates for these complex processes are best\u003Cbr \/\u003E\ndescribed by collective variables, but finding the correct collective variables is a major\u003Cbr \/\u003E\nchallenge. The standard approach is to guess a reaction coordinate, and then test whether the\u003Cbr \/\u003E\ncoordinate is correct. The trial and error approach is tedious, unreliable, and computationally\u003Cbr \/\u003E\nexpensive. Aimless Shooting, a new approach related to transition path sampling, samples\u003Cbr \/\u003E\nreactive trajectories independent of the reaction coordinate. Based on data harvested during\u003Cbr \/\u003E\nAimless Shooting, likelihood maximization can rapidly determine the best reaction coordinate\u003Cbr \/\u003E\nfrom a list of many candidate collective variables. The first method to quantify reaction\u003Cbr \/\u003E\ncoordinate error for complex systems will also be presented. These new methods quantified for\u003Cbr \/\u003E\nthe first time the trade-off between surface area and size of critical nuclei in the Ising model.\u003Cbr \/\u003E\nAdditionally, the new methods identified the reaction coordinate and critical nuclei in the\u003Cbr \/\u003E\npolymorph transition of terephthalic acid.\n\u003C\/p\u003E","summary":null,"format":"limited_html"}],"field_subtitle":"","field_summary":[{"value":"Baron Peters presents \u003Cem\u003EObtaining Reaction Coordinates by Likelihood Maximization\u003C\/em\u003E as part of ChBE\u0027s spring seminar series.","format":"limited_html"}],"field_summary_sentence":[{"value":"Baron Peters presents seminar"}],"uid":"27255","created_gmt":"2010-05-20 11:47:15","changed_gmt":"2016-10-08 01:51:37","author":"Josie Giles","boilerplate_text":"","field_publication":"","field_article_url":"","field_event_time":{"event_time_start":"2007-02-28T15:00:00-05:00","event_time_end":"2007-02-28T16:00:00-05:00","event_time_end_last":"2007-02-28T16:00:00-05:00","gmt_time_start":"2007-02-28 20:00:00","gmt_time_end":"2007-02-28 21:00:00","gmt_time_end_last":"2007-02-28 21:00:00","rrule":null,"timezone":"America\/New_York"},"extras":[],"groups":[{"id":"1240","name":"School of Chemical and Biomolecular Engineering"}],"categories":[],"keywords":[{"id":"1303","name":"chbe"},{"id":"1704","name":"chemical \u0026 biomolecular engineering"},{"id":"2437","name":"lecture"},{"id":"166896","name":"seminar"}],"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\u003EJosie Giles\u003C\/strong\u003E\u003Cbr \/\u003ESchool of Chemical \u0026amp; Biomolecular Engineering\u003Cbr \/\u003E\u003Ca href=\u0022http:\/\/www.gatech.edu\/contact\/index.html?id=jg234\u0022\u003EContact Josie Giles\u003C\/a\u003E\u003Cbr \/\u003E\u003Cstrong\u003E404-385-2299\u003C\/strong\u003E","format":"limited_html"}],"email":[],"slides":[],"orientation":[],"userdata":""}}}