Navigation Links
Georgia Tech develops speedy software designed to improve drug development
Date:11/17/2011

Creating new, improved pharmaceuticals is sometimes very similar to cracking the code of a combination lock. If you have the wrong numbers, the lock won't open. Even worse, you don't know if your numbers are close to the actual code or way off the mark. The only solution is to simply guess a new combination and try again.

Similarly, when a newly created drug doesn't bind well to its intended target, the drug won't work. Scientists are then forced to go back to the lab, often with very little indication about why the binding was weak. The next step is to choose a different pharmaceutical "combination" and hope for better results. Georgia Tech researchers have now generated a computer model that could help change that blind process.

Symmetry-adapted perturbation theory (SAPT) allows scientists to study interactions between molecules, such as those between a drug and its target. In the past, computer algorithms that study these noncovalent interactions have been very slow, limiting the types of molecules that can be studied using accurate quantum mechanical methods. A research team headed by Georgia Tech Professor of Chemistry David Sherrill has developed a computer program that can study larger molecules (more than 200 atoms) faster than any other program in existence.

"Our fast energy component analysis program is designed to improve our knowledge about why certain molecules are attracted to one another," explained Sherrill, who also has a joint appointment in the School of Computational Science and Engineering. "It can also show us how interactions between molecules can be tuned by chemical modifications, such as replacing a hydrogen atom with a fluorine atom. Such knowledge is key to advancing rational drug design."

The algorithms can also be used to improve the understanding of crystal structures and energetics, as well as the 3D arrangement of biological macromolecules. Sherrill's team used the software to study the
'/>"/>

Contact: Jason Maderer
maderer@gatech.edu
404-385-2966
Georgia Institute of Technology
Source:Eurekalert  

Page: 1 2

Related biology news :

1. Georgia residents: Investment in global health research is vital to states economy
2. Georgia Tech team helps decode newly sequenced strawberry genome
3. Georgia State receives $6.7 million grant for research center in health disparities
4. Georgia Tech awarded a $20M Center for Chemical Innovation from NSF and NASA
5. 3 Georgian leaders sign Vienna Declaration, strengthen call for science-based drug policy
6. Georgia Powers Green Energy Program Redesigned to Include More Solar Power
7. Penn, Georgia collaboration awarded $14.6 million to expand pathogen database
8. Georgia State researcher to use $1 million grant to improve computer models for fighting wildfires
9. New center at Georgia Tech aims to improve recovery of soldiers with severe injuries
10. Georgia goes bananas
11. Georgia Stem Cell Initiative meets on MCG campus Feb. 10
Post Your Comments:
*Name:
*Comment:
*Email:
Related Image:
Georgia Tech develops speedy software designed to improve drug development
(Date:9/1/2014)... 2014, 10:20 AM EDT) It may be possible ... over unhealthy higher-calorie foods, according to new research by ... Center on Aging (USDA HNRCA) at Tufts University and ... journal Nutrition & Diabetes , a brain scan ... is possible to reverse the addictive power of unhealthy ...
(Date:8/31/2014)... the University of Warwick have discovered that ,good, cholesterol ... The substance, methylglyoxal - MG, was found to damage ... cholesterol from the body. , Low levels of ... disease, with increased levels of MG being common in ... , Supported by funding from the British Heart ...
(Date:8/31/2014)... study of satellite data from the last 19 years reveals ... around the coast of Antarctica to rise by 2cm more ... University of Southampton detected the rapid rise in sea-level by ... a million square kilometres. , The melting of ... shelves has contributed an excess of around 350 gigatonnes of ...
Breaking Biology News(10 mins):Training your brain to prefer healthy foods 2Sugar substance 'kills' good HDL cholesterol, new research finds 2
... publishing its first issue, the online open-access journal ... highest-impact microbiology journals according to Thomson Reuters, which has ... Reuters tracks the number of times scholarly articles are ... "impact factors", rough measures of the quality or standing ...
... cardiologists try to prevent a heart attack by widening ... the veins and arteries, improve the flow of blood ... that stents can be used to treat pathological constriction ... may be caused by tumors, chronic infections or congenital ...
... geologists are part of a comprehensive statewide study on ... Carbon dioxide is a gas that is a byproduct ... among other causes. Studies have linked increased carbon dioxide ... is being produced by various sources, both natural and ...
Cached Biology News:American Society for Microbiology's newest journal earns a high impact factor in latest rankings 2Non-slip tracheal implants 2Geologists testing aquifer rocks as containers to permanently trap carbon dioxide 2Geologists testing aquifer rocks as containers to permanently trap carbon dioxide 3
(Date:8/29/2014)... August 29, 2014 Three Lawrence ... 2014 Hydrogen Production R&D Award for ... splitting water using sunlight. , Shared with collaborators ... the University of Nevada, Las Vegas (UNLV), the ... models of photoelectrochemical solar-hydrogen production and corrosion processes. ...
(Date:8/29/2014)... (PRWEB) August 29, 2014 Intrinsic ... 13485:2003 certified, GAMP® 5 compliant imaging core lab, ... international Phase II clinical trial to assess a ... Throughout this trial, Intrinsic Imaging will provide comprehensive ... to, protocol and charter development, site qualification, site ...
(Date:8/28/2014)... (PRWEB) August 28, 2014 Best Sanitizers, ... for an alcohol-based hand sanitizer, asks food processors and ... comparing the hand sanitizer they’re currently using to Best ... Hand hygiene is critical to fighting cross-contamination and the ... Best Sanitizers believes there are key criteria that make ...
(Date:8/28/2014)... an electronic which is not only based on ... spin and the spin-related magnetism. Spin-charge converters enable ... vice versa. Recently, the research group of Professor ... Johannes Gutenberg University Mainz in collaboration with researchers ... the first time realised a new, efficient spin-charge ...
Breaking Biology Technology:Livermore Team Awarded for Hydrogen Production Research 2Intrinsic Imaging Awarded Phase II Clinical Trial to Assess New Treatment for Non-Hodgkin’s Lymphoma 2Food Processors and Food Handlers are Encouraged to Prepare for Fall Harvest by Evaluating Their Current Hand Sanitizer Using Nine Key Criteria 2Food Processors and Food Handlers are Encouraged to Prepare for Fall Harvest by Evaluating Their Current Hand Sanitizer Using Nine Key Criteria 3A new, tunable device for spintronics 2A new, tunable device for spintronics 3
... by a team of Rensselaer Polytechnic Institute researchers opens ... and illegal drugs from a distance of 20 meters. ... technology, has great potential for homeland security and military ... materials and can identify immediately the unique THz "fingerprints" ...
... Backed by a $1.2 million federal grant, the University ... Materials Manufacturing (CAMM) that will support the transfer of ... in both Wisconsin and the nation. ... revitalize foundries and metal-casting businesses if they can be ...
... ROCKVILLE, Md. , Aug. 6 Novavax, ... the appointment of Richard Douglas , Ph.D. to its ... Corporate Development at Genzyme Corp.  As a leader of Genzyme,s ... acquisitions, licenses, joint ventures and strategic alliances as well as ...
Cached Biology Technology:A revolutionary breakthrough in terahertz remote sensing 2Federal grant invests in nanostructured 'super' materials 2NOVAVAX Elects Richard H. Douglas to its Board of Directors 2NOVAVAX Elects Richard H. Douglas to its Board of Directors 3
X-prolyl aminopeptidase (aminopeptidase P) 1, soluble...
Recorder REC-111 single-channel, 1. Category: Chromatography Systems & Accessories, Systems....
... Mac OS X provides the most highly ... sequence analysis and molecular biology data management ... NTI Suite you can store manage view ... of molecular biology data all within one ...
... Flp-In System creates isogenic cell lines ... of the protein of interest. This ... 3 (click link below). In this ... transferase (CAT) was subcloned into pcDNA5/FRT ...
Biology Products: