Navigation Links
Computer simulation hints at new HIV drug target

n."

Molecular dynamics simulations have already proved their value in steering drug design, McCammon said. "They helped in the discovery of the current HIV protease inhibitors, which bind to the active site of the enzyme. They were also key to the development of potential inhibitors of the third enzyme associated with HIV, the integrase enzyme.

"Other simulations by our group discovered an unknown binding site on the integrase enzyme, " McCammon explained. "Merck's new anti-integrase inhibitors include molecules that are designed to hit that site, in addition to a site that was known earlier from x-ray crystallography studies." These new inhibitors are moving into phase III human trials, he said.

For his first round of simulations, Perryman chose a rare double-mutant protease enzyme with two mutations in the 99 amino acids that make up each half of the enzyme. One of those mutations, V82F, is common, and it can emerge early during failure of therapy with most protease inhibitors. The other mutation, I84V, is frequently found after prolonged ineffective therapy with protease inhibitors and likely confers high-level resistance to most drugs in that class. The researchers wanted to compare the differences in the shapes of the non-mutated or wild-type enzyme, against which the drugs still worked well, and the drug-resistant double-mutant strain.

Perryman used a computer simulation program called AMBER that performs several different types of calculations. The x-ray crystal structure of the molecule is used as the input, and the various motions and shapes sampled are governed by Newtonian physics, the electric forces among atoms, the complementarity or clash of the different shapes that the enzyme takes, and penalties or bonuses for creating or relieving geometric strain.

The scientists depict the protease enzyme in a brightly colored cartoon, with features that resemble a fat cat face. From the front or the back, the identical ha
'"/>

Source:Howard Hughes Medical Institute


Page: 1 2 3 4 5

Related biology news :

1. Computers to be used to find blueprint for new influenza drug
2. Large-scale Computer Simulations Reveal New Insights Into Antibiotic Resistance
3. Computers close in on protein structure prediction
4. Computer modeling reveals hidden conversations within cells
5. Computer models aid understanding of antibody-dependent enhancement in spread of dengue fever
6. Computer-chemistry yields new insight into a puzzle of cell division
7. Computers to save unique type of American red squirrel
8. Computer scientist sorts out confusable drug names
9. Computer-based games enhance mental function in patients with Alzheimers
10. Computer scientists unravel language of surgery
11. Computer with brain connections changing quality of life of paralyzed
Post Your Comments:
*Name:
*Comment:
*Email:
TAG: Computer simulation hints new HIV drug target

(Date:11/21/2014)... Calif. , Nov. 20, 2014 Strict ... driver efficiency are piloting the North American and European ... of accidents growing, gesture recognition systems that are intuitive ... a mark in the industry. New ... Automotive Gesture Recognition Market in Europe ...
(Date:11/18/2014)...  The Secure Identity & Biometrics Association (SIBA) ... the formation of The Airport Entry and Exit ... and Biometric Entry and Exit Solutions Framework for ... from BORDERPOL, the international non-profit organization that works ... regarding border security, traveler and migration systems. ...
(Date:11/18/2014)...   EyeLock Inc. , a market leader ... USA (Safran), a leading U.S. provider of ... partnership to offer comprehensive biometric identity solutions and ... screening and financial services markets. As ... through a nationwide network of 1,100 IdentoGO® Centers.  ...
Breaking Biology News(10 mins):Gesture Recognition Intensifies with the Rise of In-car Smartphone Integration, Says Frost & Sullivan 2Gesture Recognition Intensifies with the Rise of In-car Smartphone Integration, Says Frost & Sullivan 3Gesture Recognition Intensifies with the Rise of In-car Smartphone Integration, Says Frost & Sullivan 4Identity Management, Document Authentication and Biometric Companies Form "The Airport Entry and Exit Working Group", Releasing the Framework to Help Guide the Department of Homeland Security and Congress Towards Solutions 2Identity Management, Document Authentication and Biometric Companies Form "The Airport Entry and Exit Working Group", Releasing the Framework to Help Guide the Department of Homeland Security and Congress Towards Solutions 3EyeLock, MorphoTrust Form Strategic Partnership to Pursue Commercial Enterprise Deployments 2EyeLock, MorphoTrust Form Strategic Partnership to Pursue Commercial Enterprise Deployments 3
... of single-cell parasites have co-opted "ready-made" genes from their ... according to a new study by University of British ... a group of parasitic microbes called microsporidia, Encephalitozoon ... to fungi and are commonly found in the intestines ...
... Suppliers of the orange, vanilla and other flavor and fragrance ... products are putting their faith in microbes as new sources ... oils used for centuries to delight the taste buds and ... edition of Chemical & Engineering News . C&EN is ...
... of us, summer is a time synonymous with fresh corn, ... States. In 2011, corn was planted on more than ... its trend as the world,s largest exporter of the crop. ... levels, most U.S. farmers apply synthetic nitrogen fertilizer to their ...
Cached Biology News:Scientists develop new carbon accounting method to reduce farmers' use of nitrogen fertilizer 2Scientists develop new carbon accounting method to reduce farmers' use of nitrogen fertilizer 3
(Date:11/26/2014)... 21, 2014 (PRWEB) November 26, 2014 ... communications network, today announced the organization has won a ... Club Awards. Digitas Health LifeBrands was honored with a ... other PHCG agencies received eight Awards of Excellence. ... aspects of pharmaceutical advertising and promotion. The Awards provide ...
(Date:11/26/2014)... In keeping with the holiday spirit, ... of last-minute Thanksgiving savings. The company is offering up ... product lines this holiday weekend as well as a ... and Cyber Monday are right around the corner, and ... loyal customers and those looking to explore their ancestry, ...
(Date:11/26/2014)... MD (PRWEB) November 26, 2014 On ... invite the Baltimore and Washington D.C. science community to ... , The event, sponsored by the Protein Society, will ... UMBC’s University Center, Room 312. Through discussion, presentations ... and structural importance of proteins, their role in the ...
(Date:11/26/2014)... 2014 SonaCare Medical, a leading ... devices, recently participated in the American Urology Association’s ... .” Key opinion leaders in urology presented on ... small renal masses while attendees had the opportunity ... in hands-on labs. Attendees at the Los Angeles, ...
Breaking Biology Technology:Publicis Healthcare Wins 20 Rx Club Awards 2Publicis Healthcare Wins 20 Rx Club Awards 3DNA Spectrum Offers Last Minute Thanksgiving Coupons 2DNA Spectrum Offers Last Minute Thanksgiving Coupons 3SonaCare Medical Supports American Urology Association’s Small Renal Mass 360° Summit 2SonaCare Medical Supports American Urology Association’s Small Renal Mass 360° Summit 3
... impaction microbial assessment of your air supply may indicate you have unwanted ... RUDY PINA , ... Manufacturers of medical devices who label their product as sterile may use ... belts, and/or aseptic cleaning processes. The manufacturer may use these systems on ...
... from American Biotechnology Laboratory May 2003 , ... BY COSTAS IOANNIDES , ... measurements of cell growth and viability. Cell counts must be ... time consuming, but also prone to error because of operator ...
... Introduction , ... expression data. These statistical algorithms, created in response ... distribution of data found in microarray experiments. The new ... to accommodate advancements in array and probe selection technology. ...
Cached Biology Technology:Testing Compressed Air Lines for Microbiological Contamination 2Testing Compressed Air Lines for Microbiological Contamination 3Testing Compressed Air Lines for Microbiological Contamination 4Testing Compressed Air Lines for Microbiological Contamination 5Testing Compressed Air Lines for Microbiological Contamination 6Improving the accuracy and speed of mammalian cell counting 2Improving the accuracy and speed of mammalian cell counting 3Improving the accuracy and speed of mammalian cell counting 4Improving the accuracy and speed of mammalian cell counting 5New statistical algorithms for Monitoring Gene Expression on GeneChip® Probe Arrays 2New statistical algorithms for Monitoring Gene Expression on GeneChip® Probe Arrays 3New statistical algorithms for Monitoring Gene Expression on GeneChip® Probe Arrays 4New statistical algorithms for Monitoring Gene Expression on GeneChip® Probe Arrays 5New statistical algorithms for Monitoring Gene Expression on GeneChip® Probe Arrays 6
Mouse monoclonal [B314.1 (MAC 387)] to Macrophage L1 protein Calprotectin (rating: ****) ( Abpromise for all tested applications)....
Human/Mouse/Rat AMPK beta 1 Affinity Purified Polyclonal Ab...
Immunogen: Tissue / cell preparation. (Murine EHS laminin preparation) Storage: -20 C, Avoid Freeze/Thaw Cycles...
Human Carnosine Dipeptidase 1 Affinity Purified PAb...
Biology Products: