Computational chemistry, like just about any other field with "computational" at the front of its name, is in constant ferment. This is a blessing and a curse for those living in the tumult. New approaches are always being developed, and calculations that once bordered upon intractable are now perfectly manageable.

But Merz and his team have every intention of making their quantum bioinformatics database a valuable part of that world, no matter what direction it turns. In future versions of the database, they hope to be able to automatically build and calculate density matrices for novel structures submitted by users. Higher-order applications that allow for the determination of a biomolecule's NMR spectrum and electron density distribution are on the horizon as well.

The team is also developing quantum-mechanical calculations that rely on more precise ab initio and density functional methods. These calculations will make the database more robust, without leaving older data obsolete.

"Sure, we're going to see ab initio calculations done on the same systems that we're looking at with semiempirical methods now," Merz says. "Today's sophisticated approach is passé tomorrow. But the wave functions [and other fundamental data] that we derive will always apply." And the quantum bioinformatics database will continue to ride the wave, including new data and allowing for more complex techniques as they become available.

This research is supported by the National Science Foundation, the Department of Energy, the National Institutes of Health, and Pennsylvania State University.

Team members
Ed Brothers
Kenneth M. Merz, Jr.
Kaushik Raha
Bing Wang
Lance Westerhoff
Ning Yu

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Electron density map of a small protein called Crambin.