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BioTools Bridges the Empirical: Computational Chemistry Chasm with ComputeVOA

Published: Thursday, June 06, 2013
Last Updated: Wednesday, June 05, 2013
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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.

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