Information and Technology

Computational Resources Aid Complex Research; IT Staff and Bowdoin Computing Grid Get Mention in Journal of Organic Chemistry

Story posted March 11, 2010

Dj Merrill, Technology Consultant for the Sciences and Research, was recently acknowledged in the Journal of Organic Chemistry. Dj worked with Professor Dan O'Leary (who has since moved to Pomona College) to utilize complex processor-intensive chemistry software on the Bowdoin Computing Grid, which allowed for much greater  and faster computational capacity than what is available on a standard workstation. Dan O'Leary recently co-authored "Theoretical and NMR Studies of Deuterium Isotopic Perturbation of Hydrogen Bonding in Symmetrical Dihydroxy Compounds," which will appear in the March 2010 Journal of Organic Chemistry. 

journal of chemistry march 2010According to Professor Dan O'Leary, "my research on hydrogen bonding in organic molecules utilized the Gaussian package.  Because of the availability and stability of these computational resources, I was able to compute complex systems and thoroughly characterize two approaches to simulating the behavior of hydrogen bonds.  These calculations provided much-needed theoretical insights regarding experimental measurements recorded in my laboratory.  These calculations simply would not have been possible without the IT resources and their stability.  One calculation in particular required a 51 day calculation using seven processors, and it completed without any problems." 

The Bowdoin Computing Grid is a collection of Linux servers that are configured to run complex computations. Calculations that might take several days on a standard workstation can be done in less than a day in the Bowdoin Computing Grid. The additional benefit of the Bowdoin Grid is that since calculations are run on the Linux servers, an individual's desktop computer is freed up for other tasks.

Because of the availability and stability of these computational resources, I was able to compute complex systems and thoroughly characterize two approaches to simulating the behavior of hydrogen bonds.  These calculations provided much-needed theoretical insights regarding experimental measurements recorded in my laboratory. 
— Daniel O'Leary