Corporate Banner
Satellite Banner
Informatics
Scientific Community
 
Become a Member | Sign in
Home>News>This Article
  News
Return

BioTools Bridges the Empirical: Computational Chemistry Chasm with ComputeVOA

Published: Thursday, June 06, 2013
Last Updated: Wednesday, June 05, 2013
Bookmark and Share
ComputeVOA uses Vibrational Circular Dichroism to determine the three-dimensional structure of chiral molecules.

Chiral molecules, those “left/right” mirror image marvels of nature, determine much of our biology and, as a result, are of prime interest to biologists, organic chemists, and especially, the pharmaceutical industry.

But which of the left/right stereoisomers has the optimum chemical activity? BioTools (Jupiter, FL) answers that question.

They capitalized on the recent American Chemical Society meeting (April 7-10, New Orleans, LA) to launch ComputeVOA, an innovative, easy-to-use software package which uses Vibrational Circular Dichroism (VCD) to determine the three-dimensional structure of chiral molecules and their predicted spectra.

“Chirality and the resulting molecular behavior is a hot topic for many students and practicing organic and pharmaceutical chemists,” cited BioTools’ President, Dr. Rina Dukor.

Dr. Dukor continued, “They all have chemical drawing programs. ComputeVOA empowers them to take the next steps: select an actual 3D structure, determine the energy optimizations, identify the potential stereo isomer structure (called a ‘conformer’), then calculate its IR and VCD spectra.”

Once plotted, the calculated spectra can then be compared to an empirically measured spectra, providing an unambiguous determination of the molecule’s absolute stereo-specific structure, saving years of experimental time and expense.

Pharma has been an early VCD adopter, propelled by the need to define three-dimensional structure and the resulting biological activity of drug candidates as early as possible in the product development process.

According to a GIA report on the Chiral Technology Market (April 2012), by 2020, 95% of all pharmaceutical drugs will be chiral. The driving factor: greater therapeutic effectiveness of single-enantiomer compounds.

In the most successful companies, analytical chemists have partnered with senior computational chemists to achieve these calculations, often using three or four programs, or even writing their own, to model molecules.

“The new software changes all of that,” explains Dr. Dukor. “With the exception of very complex molecules, ComputeVOA provides one, facile platform which opens access to chiral characterization across the analytical spectrum, from students and entry level scientists to technicians and general analytical chemist.”

ComputeVOA orchestrates a complex molecular dance. Data enters the stream through a molecule builder/structure importer then moves into a robust molecular mechanics conformational search algorithm.

The results then pass through a transparent handshake to Gaussian 09 (Gaussian, Inc. Pittsburgh, PA) where quantum mechanics determines the molecule’s structure and properties.

It then returns seamlessly to ComputeVOA for a Boltzmann-averaging of conformers and plotting of the IR and VCD spectra.

The final output: The specific stereo isomers’ 3D structure and accompanying InfraRed and Vibrational Circular Dichroism spectra.


Further Information
Access to this exclusive content is for Technology Networks Premium members only.

Join Technology Networks Premium for free access to:

  • Exclusive articles
  • Presentations from international conferences
  • Over 2,500+ scientific posters on ePosters
  • More than 3,800+ scientific videos on LabTube
  • 35 community eNewsletters


Sign In



Forgotten your details? Click Here
If you are not a member you can join here

*Please note: By logging into TechnologyNetworks.com you agree to accept the use of cookies. To find out more about the cookies we use and how to delete them, see our privacy policy.


Scientific News
Searching Big Data Faster
Theoretical analysis could expand applications of accelerated searching in biology, other fields.
Imaging Software Could Speed Breast Cancer Diagnosis
Technology could improve access to diagnostic services in developing countries.
Data Mining DNA For Polycystic Ovary Syndrome Genes
A new Northwestern Medicine genome-wide association study of PCOS – the first of its kind to focus on women of European ancestry – has provided important new insights into the underlying biology of the disorder.
Firefly Protein Enables Visualization of Roots in Soil
A new imaging tool from a team led by Carnegie’s José Dinneny allows researchers to study the dynamic growth of root systems in soil, and to uncover the molecular signaling pathways that control such growth.
UEA Research Could Help Build Computers From DNA
New research from the University of East Anglia could one day help build computers from DNA.
Viral Comparisons
ORNL team applies genomics expertise to analyze, map virus sequence database.
Preserving Fleeting Digital Information with DNA
A team has demonstrated that DNA they encapsulated can preserve information for at least 2,000 years, and they’re now working on a filing system to make it easier to navigate.
TGAC Leads Development to Diminish Threat to Vietnam’s Most Important Crop
Advanced bioinformatics capabilities for next-generation rice genomics in Vietnam to aid precision breeding.
Mass Extinctions Can Accelerate Evolution
A computer science team at The University of Texas at Austin has found that robots evolve more quickly and efficiently after a virtual mass extinction modeled after real-life disasters such as the one that killed off the dinosaurs.
Furthering Data Analysis of Next-gen Sequencing to Facilitate Research
Researchers at Cincinnati Children's Hospital Medical Center have developed a user-friendly, integrated platform for analyzing the transcriptomic and epigenomic "big data.
Scroll Up
Scroll Down
SELECTBIO

Skyscraper Banner
Go to LabTube
Go to eposters
 
Access to the latest scientific news
Exclusive articles
Upload and share your posters on ePosters
Latest presentations and webinars
View a library of 1,800+ scientific and medical posters
2,500+ scientific and medical posters
A library of 2,500+ scientific videos on LabTube
3,800+ scientific videos
Close
Premium CrownJOIN TECHNOLOGY NETWORKS PREMIUM FREE!