Navigation Links
Supercomputer reveals new details behind drug-processing protein model
Date:12/6/2011

OAK RIDGE, Tenn. -- Supercomputer simulations at the Department of Energy's Oak Ridge National Laboratory are giving scientists unprecedented access to a key class of proteins involved in drug detoxification.

Jerome Baudry and Yinglong Miao, who are jointly affiliated with ORNL and the University of Tennessee, have performed simulations to observe the motions of water molecules in a class of enzymes called P450s. Certain types of P450 are responsible for processing a large fraction of drugs taken by humans.

The supercomputer simulations were designed to help interpret ongoing neutron experiments.

"We simulated what happens in this enzyme over a time scale of 0.3 microseconds, which sounds very fast, but from a scientific point of view, it's a relatively long time," Baudry said. "A lot of things happen at this scale that had never been seen before. It's a computational tour de force to be able to follow that many water molecules for that long."

The team's study of the water molecules' movements contributes to a broader understanding of drug processing by P450 enzymes. Because some populations have a slightly different version of the enzymes, scientists hypothesize that mutations could partially explain why people respond differently to the same drug. One possibility is that the mutations might shut down the channels that bring water molecules in and out of the enzyme's active site, where the chemical modification of drugs takes place. This could be investigated by using the computational tools developed for this research.

By simulating how water molecules move in and out of the protein's centrally located active site, the team clarified an apparent contradiction between experimental evidence and theory that had previously puzzled researchers. X-ray crystallography, which provides a static snapshot of the protein, had shown only six water molecules present in the active site, whereas experimental observations indica
'/>"/>

Contact: Morgan McCorkle
mccorkleml@ornl.gov
865-574-7308
DOE/Oak Ridge National Laboratory
Source:Eurekalert  

Page: 1 2

Related medicine news :

1. Harnessing the Web and supercomputers to track pathogens as they evolve
2. First large-scale study of pain reveals risk factors
3. Landmark survey reveals that most women who are done having children do not discuss their options with their OB/GYNs
4. Combined arterial imaging technology reveals both structural and metabolic details
5. Modern Technology Reveals Clues From Egyptian Mummy
6. Analysis reveals malaria, other diseases as ancient, adaptive and persistent foes
7. Study reveals details of alternative splicing circuitry that promotes cancers Warburg effect
8. The freshman 15 is just a myth, nationwide study reveals
9. Dopamine release in human brain tracked at microsecond timescale reveals decision-making
10. Blood vessel mapping reveals 4 new ZIP codes
11. Gene Mapping Reveals Clues to Bedbugs Pesticide Resistance
Post Your Comments:
*Name:
*Comment:
*Email:
Related Image:
Supercomputer reveals new details behind drug-processing protein model
(Date:4/17/2014)... (April 16, 2014) The cause of neuronal death ... study proposes that neurons may be mistaken for foreign ... similar to the way autoimmune diseases like type I ... cells. The study was published April 16, 2014, in ... and likely controversial, idea in Parkinson,s disease; but if ...
(Date:4/17/2014)... 17, 2014 By discovering a new mechanism that ... stroke, researchers at UC Irvine and the Salk Institute ... limit or prevent stroke-induced brain damage. , A complex ... of death and primary reason for disability in the ... stroke and lets blood-borne material into the brain, causing ...
(Date:4/17/2014)... Alliance, a nonprofit organization that focuses on conservation and ... examining the current state of knowledge of the deadly ... global surveillance strategies to combat the emergence of infectious ... West Africa that has claimed the lives of 122 ... According to the World Health Organization (WHO), the deadly ...
(Date:4/17/2014)... time online has the potential to ward off depression ... to research published online in The Journals ... . In the article " Internet Use and ... A Longitudinal Analysis ," the authors report that Internet ... 33 percent among their study sample. , Late-life ...
(Date:4/17/2014)... Population Council scientists and their partners have found that ... prevent the transmission of multiple sexually transmitted infections (STIs) ... herpes simplex virus 2 (HSV-2), and human papillomavirus (HPV). ... the gel is effective against multiple strains of HIV, ... against all three viruses of at least eight hours ...
Breaking Medicine News(10 mins):Health News:Is Parkinson's an autoimmune disease? 2Health News:Study IDs new cause of brain bleeding immediately after stroke 2Health News:Re-emergence of Ebola focuses need for global surveillance strategies 2Health News:Re-emergence of Ebola focuses need for global surveillance strategies 3Health News:Internet use may cut retirees' depression 2Health News:Animal study provides first evidence that gel can prevent multiple virus transmission in vagina/rectum 2
... by Dr. Agarwal Hospital:, An eye surgeon / scientist ... wide had thought we were 10 years away from,making DNA, ... the making of DNA and used it on her patients ... attributes the Science of Sri Vidya to this,phenomenal discovery. A ...
... fossil hunter and anatomy professor Kenneth Rose, Ph.D. was displaying ... seminar at the Johns Hopkins University School of Medicine when ... , That unanticipated eureka moment has led researchers at the ... rabbits. The fossil evidence in hand, found in west-central India, ...
... an estimated 10 to 13 percent of the American diet. ... in 2007 was $70.5 billion, with estimates for 2008 rising ... into the United States of imported food and food-related products ... which include ports, border crossings, and postal facilities. ...
... Plans for Growth, LAS VEGAS, March 19 ... members of its executive team presented,at the annual Citi ... on Wednesday, March 19, 2008., In addressing the ... and CEO Stephen Hughes recounted the accomplishments of,2007 and ...
... increase risk and may be early indication, study ... A combination of cholesterol-associated gene variants can increase ... sudden cardiac death, Massachusetts General Hospital researchers report. ... for these gene variants in order to identify ...
... than with freshly stored units, study finds , , ... get transfusions of blood that has been stored for ... get newer blood, a new study shows. , In-hospital ... were higher for those getting older blood, conclude physicians ...
Cached Medicine News:Health News:Science of Sri Vidya Benefits DNA Genesis, Says Dr. Sunita Rana Agarwal 2Health News:Good luck indeed: 53 million-year-old rabbit's foot bones found 2Health News:Smart Balance Presented at Citi Small/Midcap Conference 2Health News:Gene Variants Can Predict Threat of Heart Disease 2Health News:Transfusions of 'Older' Blood Don't Work as Well 2Health News:Transfusions of 'Older' Blood Don't Work as Well 3
(Date:1/15/2014)... (the "Company") (NASDAQ: CLSN ) today announced ... purchase an aggregate of approximately $15 million of the ... led by a dedicated health care fund. ... investors pursuant to which the Company agreed to sell ...
(Date:1/15/2014)... Jan. 15, 2014  Manufacturers, suppliers and distributors of ... to protect their most important business assets, intellectual ... ) Because of the highly-competitive nature ... one of the most litigious industry sectors of ...
(Date:1/15/2014)... , Jan. 15, 2014 The Cadence Fitness ... Fitness Center by the Medical Fitness Association, a non-profit ... achieve their full potential. The Cadence Fitness & Health ... western suburbs and second in the Chicagoland area. ...
Breaking Medicine Technology:Celsion Corporation Announces $15 Million At-The-Market Registered Direct Offering 2Celsion Corporation Announces $15 Million At-The-Market Registered Direct Offering 3Intellectual Property Insurance for Medical-related Products and Services 2Cadence Fitness & Health Center Certified as Medical Fitness Facility 2Cadence Fitness & Health Center Certified as Medical Fitness Facility 3
Three-spring evacuator kits with silicone drains, 10 in. hole pattern, trocar and Y-connector tubing...
Provides reliable suction for surgical cases with larger amounts of drainage....
Offers a more constant suction profile than three-spring evacuators, resulting in the potential for improved tissue approximation and reduced risk of hematoma....
Reliavac® 400cc kits with siliconized PVC drain, Y-connector tube...
Medicine Products: