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Recent News and Articles on the Keywords: computational quantum + promising results + drug  Related to the article below (Last Update: 5/13/2008)

Premier's Innovation Awards Celebrate Excellence
Canada NewsWire (press release), Canada - Apr 30, 2008
These types of advances in quantum computing will significantly increase computational speeds and allow for the processing of large amounts of data. ...
Source: Google News

The Many Roles of Computation in Drug Discovery -
WL Jorgensen - Science, 2004 - sciencemag.org
... structure conversion, molecular visualization, quantum chemistry, molecular ... in many
of the computational studies (Fig ... approach has yielded promising results (58 ...

Computational approaches towards the rational design of drug-like compound libraries -
H Matter, KH Baringhaus, T Naumann, T Klabunde, B … - Comb. Chem. High Throughput Screen, 2001 - ingentaconnect.com
... always be used with care, the results must be ... checked in order not to reject promising
compounds for ... Computational Approaches Towards the Rational Design ...

Application of quantum chemical descriptor in quantitative structure activity and structure property … -
P Thanikaivelan, V Subramanian, J Raghava Rao, B … - Chemical Physics Letters, 2000 - Elsevier
... 2. Computational details. ... can be used as a successful quantum chemical descriptor
for ... QSPR models while hardness index shows some promising results for specific ...

Prediction of aqueous solubility of drugs and pesticides with COSMO-RS -
A Klamt, F Eckert, M Hornig, ME Beck, T Buerger - Journal of Computational Chemistry, 2002 - doi.wiley.com
... value in the process of find- ing promising candidates for ... tions have less than 50%
computational overhead compared ... is well defined at any quantum chemical SCF ...

[BOOK] Molecular Quantum Similarity in Qsar and Drug Design
R Carbo-Dorca, R Carb?, D Robert, L Amat, X … - 2000 - books.google.com
... moment it seems out of question that the computational process, associated ... up as
a consequence of the theoretical quantum framework results and only ...

C HEMICAL S HIFTS IN A MINO A CIDS, P EPTIDES, AND P ROTEINS: From Quantum Chemistry to Drug Design -
E Oldfield - Annual Reviews in Physical Chemistry, 2002 - Annual Reviews
... the ferric protein, these results are very promising. ... to carry out the first quantum
chemical geometry ... the availability of larger computational resources and ...

Insights into Saquinavir Resistance in the G48V HIV-1 Protease: Quantum Calculations and Molecular … -
K Wittayanarakul, O Aruksakunwong, S Saen-oon, W … - Biophysical Journal, 2005 - Biophysical Soc
... In this study, we employed a computational approach to access information ... It is worth
nothing that the quantum-based method is a promising tool for the ...

Computational studies on class I ribonucleotide reductase: understanding the mechanisms of action … -
S Pereira, NM Cerqueira, PA Fernandes, MJ Ramos - European Biophysics Journal, 2006 - Springer
... Moreover, computational studies enable the identifica- tion ... that were performed with
quantum chemical calculations ... As the most promising inhibitors for clinical ...

Computational models to predict aqueous drug solubility, permeability and intestinal absorption -
CAS Bergstrom - Expert Opin. Drug Metab. Toxicol., 2005 - Expert Opinion
... for which data are missing can give erroneous results. ... function by the use of quantum
mechanics calculations ... the time required for computational calcu- lations ...

Prediction of blood?brain partitioning: A model based on ab initio calculated quantum chemical … -
S Van Damme, W Langenaeker, P Bultinck - Journal of Molecular Graphics and Modelling, 2007 - Elsevier
... log BB values 18 which gives promising results is neural ... Computational protocol The
computational protocol for obtaining the quantum chemical descriptors ...

Source: Google Scholar

Results promising for computational quantum chemical methods for drug development

Blacksburg, Va. – New research, led by a Virginia Tech chemist, may someday help natural-products chemists decrease by years the amount of time it takes for the development of certain types of medicinal drugs. The research by T. Daniel Crawford, associate professor of chemistry, involves computations of optical rotation angles on chiral—non-superimposable—molecules. The research titled, The Current State of ‘Ab Initio’ Calculations of Optical Rotation and Electronic Circular Dichcoism Spectra, appeared recently as the cover article in The Journal of Physical Chemistry A.

Many chiral molecules are important for medical treatment for illnesses ranging from acid-reflux to cancer. The term “chiral” means that two mirror images of a molecule cannot be superimposed onto each other. In other words, some are “left-handed” and some are “right-handed.”

“Most drugs have this handedness property,” Crawford said, “and for many of these drugs, even though both hands can cause a reaction, it is a situation where one hand does a good thing and one does a bad thing.” He used thalidomide as an example. A mixture of both hands of the drug was used in the late 1950s and early 1960s to treat morning sickness in pregnant women. Later studies revealed that, while one of the two hands acted as the desired sedative, the other hand was found to cause significant birth defects. Thalidomide was never approved by the FDA in the United States and was eventually taken off the market in Europe.

For chemists, therefore, it is often vital to determine which hand of a molecule they are using. In other words, when you have a sample of a chiral molecule, how do you distinguish between the left and right hand"

This is where a technique called polarimetry comes in to play. By shooting plane-polarized light through a sample of one hand, the chiral molecule in question will rotate to a characteristic angle either clockwise or counterclockwise, and the two hands of a chiral molecule produce opposite rotations.

“So if we figure out the direction and rotation of the light or each hand, we have a frame of reference for determining whether we have the left or right hand of a molecule,” Crawford said.

The problem with this method is that synthesizing the two hands of chiral molecules is often extremely time consuming. “It can take anywhere from weeks to years,” Crawford said.

Crawford’s research applies the theory of quantum mechanics to devise computational methods in order to eliminate having to create a synthetic molecule. “The hope is that this will allow us to calculate things like optical rotation very accurately,” he said. “So when an organic chemist has a molecule and doesn’t know if it is left- or right-handed, we can calculate that directly on the computer.”

Crawford said the ultimate goal in his research is to be able to provide organic chemists with computational tools to determine the handedness of a particular molecule they are working with. He said that such tools could speed up the drug development process by years.

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Get Crawford’s complete article here http://dx.doi.org/10.1021/jp075406u. Learn more about Crawford here: www.chem.vt.edu/faculty/crawford.php.

About the College of Science

The College of Science at Virginia Tech gives students a comprehensive foundation in the scientific method. Outstanding faculty members teach courses and conduct research in biology, chemistry, economics, geosciences, mathematics, physics, psychology, and statistics. The college is dedicated to fostering a research intensive environment and offers programs in many cutting edge areas, including those in nanotechnology, biological sciences, information theory and science, and supports the university’s research initiatives through the Institute for Critical Technologies and Applied Sciences, and the Institute for Biomedical and Public Health Sciences. The College of Science also houses programs in intellectual property law and pre-medicine.

 
 
 
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