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:9/30/2014)... no stranger to the children of Tanzania. What is ... clinical services, including reliable diagnosis and evidence-based treatments. There ... use in Swahili, a major language of the region. ... University and the University of Georgia (UGA) describe a ... sites in the country and found to be effective ...
(Date:9/30/2014)... 2014 Integrated Medicine Alliance , ... another new medical specialty practice through a unique partnership ... will be located within the company’s Shrewsbury location and ... Isaac Tawfik of American Heart Center, P.C., a highly ... will offer Integrated Medicine Alliance patients top notch cardiovascular ...
(Date:9/30/2014)... September 30, 2014 Glycodrive , ... Nutraceuticals designed to help maximize lean, strong muscle growth ... body’s absorption of glucose has caught the attention of ... main purpose behind Glycodrive is to help the body ... reports Michaels. “Carbs are essential in the muscle-building process, ...
(Date:9/30/2014)... 2014 VisitandCare.com reports that ... gone up more than 79 percent in 2014, marking ... also reported total revenue tripled for its entirety of ... professional strategy has allowed them to partner with ... patient comfort and privacy — with state-of-the-art surgical atmospheres ...
(Date:9/30/2014)... 2014 A group of Americans is headed ... epidemic that, left unchecked, could create a catastrophic, global pandemic. ... to Africa. John Rogers, the Executive Director the Eugene Bell ... fight a disease most think mankind conquered long ago: tuberculosis. ... ago is on the comeback in several countries - what’s ...
Breaking Medicine News(10 mins):Health News:New diagnostic approach for autism in Tanzania 2Health News:New diagnostic approach for autism in Tanzania 3Health News:New diagnostic approach for autism in Tanzania 4Health News:Integrated Medicine Alliance Announces New Cardiology Practice 2Health News:Glycodrive Review Exposes Blue Star Nutraceutical’s Supplement for Leaner, Stronger Muscles 2Health News:VisitandCare.com Announces Record Demand for Plastic Surgery in Turkey 2Health News:VisitandCare.com Announces Record Demand for Plastic Surgery in Turkey 3Health News:VisitandCare.com Announces Record Demand for Plastic Surgery in Turkey 4Health News:US Delegation Heads to North Korea to Combat Tuberculosis Epidemic 2
... program delivered by over 500 peer volunteers significantly reduces ... researcher Dr. Janusz Kaczorowski told the Canadian Stroke Congress ... Program (CHAP), family physicians in 20 mid-sized Ontario communities ... assessment sessions held at local pharmacies over a 10 ...
... British Columbia (June 7, 2010) Researchers from the ... University of British Columbia today released a comprehensive study ... HIV treatment would create significant benefits for individuals infected ... peer-reviewed mathematical modeling study, published in the research journal ...
... Susan G. Komen for the Cure has appointed V. ... Council. Jordan, a member of the National Academy of ... department of oncology at the Lombardi Comprehensive Cancer Center at ... appointment to the Komen Scientific Advisory Council is reserved for ...
... WASHINGTON, June 7, 2010 Those social drinkers who order ... default "well" liquor. Are they just vodka snobs, who pay ... possibly taste much different than its $6 counterpart? Or is ... claim to taste in America,s favorite hard liquor? ...
... survivors diagnosed later with non-melanoma skin cancer may be ... 15 years, according to research led by St. Jude ... survivors in this Childhood Cancer Survivor Study (CCSS) who ... developed another more aggressive cancer within 15 years, said ...
... in German . Early detection is the ... lump turns out to be a malignant tumor. To find ... biopsy and examine the removed tissue under the microscope. This ... also highly time consuming. Research scientists at the Fraunhofer Institute ...
Cached Medicine News:Health News:A good CHAP reduces rates of heart disease and stroke in communities. 2Health News:Updated HIV therapy guidelines would reduce risk of transmission, save lives, billions in costs 2Health News:Updated HIV therapy guidelines would reduce risk of transmission, save lives, billions in costs 3Health News:Susan G. Komen for the Cure awards grant to Lombardi's V. Craig Jordan 2Health News:Susan G. Komen for the Cure awards grant to Lombardi's V. Craig Jordan 3Health News:Susan G. Komen for the Cure awards grant to Lombardi's V. Craig Jordan 4Health News:Brand preference may be in the drink, not in the head 2Health News:Non-melanoma skin cancer may help identify survivors at increased risk for future cancers 2Health News:Detecting tumors faster 2
(Date:9/30/2014)... -- A study using a relatively new imaging tool, ... the composition of carotid artery disease and has the ... disease, a leading cause of stroke. ... 2010 and May 2012, was featured in the June ... College of Cardiology (JACC) Cardiovascular Interventions. Interventional cardiologist ...
(Date:9/30/2014)... Sept. 30, 2014 BioStructures, LLC has ... Association of Tissue Banks (AATB), it was announced ... Officer. Accreditation follows an intensive nine-month ... trained AATB inspector.  It establishes that the level ... facility meets or exceeds the standards set by ...
(Date:9/30/2014)... 30, 2014 The report based ... Size, Share, Growth and Forecast, 2007 - 2017," elaborated ... USD 20.8 billion in 2012 and is further expected ... a CAGR of 7.3% from 2012 to 2017. ... health purposes, especially to prevent chronic diseases that may ...
Breaking Medicine Technology:New Imaging Tool May Allow Tailoring of Stroke Prevention to Each Patient 2Biostructures, LLC Earns AATB Accreditation 2Nutraceutical Ingredient Market Will Reach USD 33.6 Billion Globally in 2018: Transparency Market Research 2Nutraceutical Ingredient Market Will Reach USD 33.6 Billion Globally in 2018: Transparency Market Research 3Nutraceutical Ingredient Market Will Reach USD 33.6 Billion Globally in 2018: Transparency Market Research 4
... Pharma,s eFlow,electronic nebulizer was included in Gilead,s (Nasdaq: ... to the U.S. Food and Drug Administration,(FDA) for ... mg,three times daily). Aztreonam lysine for inhalation, delivered ... people with cystic fibrosis,(CF) who have pulmonary Pseudomonas ...
... large, randomized Phase III trials of VELCADE in front-line, ... ... Mass., Nov. 26 Millennium,Pharmaceuticals, Inc. (Nasdaq: MLNM ) today ... studies are scheduled to be,featured at the 49th ASH Annual Meeting ...
Cached Medicine Technology:PARI's eFlow Included in Gilead's NDA Submission for Aztreonam Lysine for Inhalation 2PARI's eFlow Included in Gilead's NDA Submission for Aztreonam Lysine for Inhalation 3New Data to Support VELCADE(R) (Bortezomib) For Injection Based Therapies as Setting New Standards in The Care of Newly Diagnosed Patients With Multiple Myeloma 2New Data to Support VELCADE(R) (Bortezomib) For Injection Based Therapies as Setting New Standards in The Care of Newly Diagnosed Patients With Multiple Myeloma 3New Data to Support VELCADE(R) (Bortezomib) For Injection Based Therapies as Setting New Standards in The Care of Newly Diagnosed Patients With Multiple Myeloma 4New Data to Support VELCADE(R) (Bortezomib) For Injection Based Therapies as Setting New Standards in The Care of Newly Diagnosed Patients With Multiple Myeloma 5New Data to Support VELCADE(R) (Bortezomib) For Injection Based Therapies as Setting New Standards in The Care of Newly Diagnosed Patients With Multiple Myeloma 6
Anatomically designed 3 cervical foam collar...
One-piece rigid cervical collar is designed to fit securely around the neck and mandible to provide immobilization and support of the cervical region...
This model utilizes the Malibu Soft Cervical Collar with a Thoracic Extension....
Model C-10 is a four post cervical orthosis which controls flexion, extension, lateral flexion, rotation, and axial motion. Each post may be individually adjusted in height....
Medicine Products: