{"72680":{"#nid":"72680","#data":{"type":"news","title":"Georgia Tech Develops Speedy Software Designed to Improve Drug Development","body":[{"value":"\u003Cp\u003ECreating new, improved pharmaceuticals is sometimes very\nsimilar to cracking the code of a combination lock. If you have the wrong\nnumbers, the lock won\u2019t open. Even worse, you don\u2019t know if your numbers are\nclose to the actual code or way off the mark. The only solution is to simply\nguess a new combination and try again. \u003C\/p\u003E\n\n\u003Cp\u003ESimilarly, when a newly created drug doesn\u2019t bind well to its\nintended target, the drug won\u2019t work. Scientists are then forced to go back to\nthe lab, often with very little indication about why the binding was weak. The\nnext step is to choose a different pharmaceutical \u201ccombination\u201d and hope for\nbetter results. Georgia Tech researchers have now generated a computer model\nthat could help change that blind process. \n\n\u003C\/p\u003E\u003Cp\u003ESymmetry-adapted perturbation theory (SAPT) allows\nscientists to study interactions between molecules, such as those between a\ndrug and its target. In the past, computer algorithms that study these\nnoncovalent interactions have been very slow, limiting the types of molecules\nthat can be studied using accurate quantum mechanical methods. A research team\nheaded by Georgia Tech Professor of Chemistry David Sherrill has developed a\ncomputer program that can study larger molecules (more than 200 atoms) faster\nthan any other program in existence.\u0026nbsp; \n\n\u003C\/p\u003E\u003Cp\u003E\u201cOur fast energy component analysis program is designed to\nimprove our knowledge about why certain molecules are attracted to one another,\u201c explained Sherrill, who also has a joint \u003Cbr \/\u003Eappointment in the School of Computational Science and Engineering. \u201cIt can also show us how interactions between molecules\ncan be tuned by chemical modifications, such as replacing a hydrogen atom with\na fluorine atom.\u0026nbsp; Such knowledge is key\nto advancing rational drug design.\u201d\n\n\u003C\/p\u003E\u003Cp\u003EThe algorithms can also be used to improve the understanding\nof crystal structures and energetics, as well as the 3D arrangement of biological\nmacromolecules. Sherrill\u2019s team used the software to study the interactions between\nDNA and proflavine; these interactions are typical of those found between DNA\nand several anti-cancer drugs. The findings are published this month in the \u003Cem\u003EJournal of Chemical Physics\u003C\/em\u003E. \n\n\u003C\/p\u003E\u003Cp\u003ERather than selling the software, the Georgia Tech\nresearchers have decided to distribute their code free of charge as part of the\nopen-source computer program \u003Cem\u003EPSI4\u003C\/em\u003E, developed\njointly by researchers at Georgia Tech, Virginia Tech, the University of\nGeorgia and Oak Ridge National Laboratory. \u0026nbsp;It is expected to be available in early 2012.\n\n\u003C\/p\u003E\u003Cp\u003E\u201cBy giving away our source code, we hope it will be adopted\nrapidly by researchers in pharmaceuticals, organic electronics and catalysis,\ngiving them the tools they need to design better products,\u201d said Sherrill.\n\n\u003C\/p\u003E\u003Cp\u003E\u0026nbsp;Sherrill\u2019s team next plans to use the software to study the\nnoncovalent interactions involving indinavir, which is used to treat HIV\npatients. \n\n\u003C\/p\u003E\u003Cp\u003E\u0026nbsp;\u003Cem\u003EThis project is supported\nby the National Science Foundation (NSF) (Award No. \u003C\/em\u003E\u003Cem\u003ECHE-1011360\u003Cem\u003E).\nThe content is solely the responsibility of the principal investigators and\ndoes not necessarily represent the official views of the NSF.\u003C\/em\u003E\u003C\/em\u003E\u003C\/p\u003E\n\n\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E","summary":null,"format":"limited_html"}],"field_subtitle":[{"value":"World\u2019s fastest program for examining interactions between molecules"}],"field_summary":[{"value":"\u003Cp\u003EA research team headed by Georgia Tech Professor of Chemistry\nDavid Sherrill has developed a computer program that can study larger molecules faster than any other program in existence. The analysis program is designed to improve knowledge about why certain molecules are attracted to each other and how those relationships can be \u0022tuned\u0022 to improve drug development. \u003C\/p\u003E","format":"limited_html"}],"field_summary_sentence":[{"value":"Program is world\u0027s fastest"}],"uid":"27560","created_gmt":"2011-11-15 09:53:46","changed_gmt":"2016-10-08 03:10:38","author":"Jason Maderer","boilerplate_text":"","field_publication":"","field_article_url":"","dateline":{"date":"2011-11-15T00:00:00-05:00","iso_date":"2011-11-15T00:00:00-05:00","tz":"America\/New_York"},"extras":[],"hg_media":{"72678":{"id":"72678","type":"image","title":"Computer Program Quickly Analyzes Molecular Interactions II","body":null,"created":"1449177942","gmt_created":"2015-12-03 21:25:42","changed":"1475894661","gmt_changed":"2016-10-08 02:44:21","alt":"Computer Program Quickly Analyzes Molecular Interactions II","file":{"fid":"193703","name":"graphics_2_sherrill.jpg","image_path":"\/sites\/default\/files\/images\/graphics_2_sherrill_0.jpg","image_full_path":"http:\/\/hg.gatech.edu\/\/sites\/default\/files\/images\/graphics_2_sherrill_0.jpg","mime":"image\/jpeg","size":263595,"path_740":"http:\/\/hg.gatech.edu\/sites\/default\/files\/styles\/740xx_scale\/public\/images\/graphics_2_sherrill_0.jpg?itok=hKTQQy_W"}}},"media_ids":["72678"],"related_links":[{"url":"http:\/\/www.cos.gatech.edu\/","title":"College of Sciences"},{"url":"http:\/\/www.cc.gatech.edu\/","title":"College of Computing"},{"url":"http:\/\/www.chemistry.gatech.edu\/","title":"School of Chemistry and Biochemistry"},{"url":"http:\/\/www.cse.gatech.edu\/","title":"School of Computational Science and Engineering"}],"groups":[{"id":"1214","name":"News Room"}],"categories":[{"id":"141","name":"Chemistry and Chemical Engineering"},{"id":"135","name":"Research"}],"keywords":[{"id":"654","name":"College of Computing"},{"id":"4896","name":"College of Sciences"},{"id":"13933","name":"David Sherrill"},{"id":"166983","name":"School of Computational Science and Engineering"}],"core_research_areas":[],"news_room_topics":[],"event_categories":[],"invited_audience":[],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[{"value":"\u003Cp\u003EJason Maderer\u003Cbr \/\u003EGeorgia Tech Media Relations\u003Cbr \/\u003E404-385-2966\u003Cbr \/\u003E\u003Ca href=\u0022mailto:maderer@gatech.edu\u0022\u003Emaderer@gatech.edu\u003C\/a\u003E\u003C\/p\u003E","format":"limited_html"}],"email":["maderer@gatech.edu"],"slides":[],"orientation":[],"userdata":""}}}