Nowadays, James is developing computational techniques that incorporate experimental structure and dynamics results from NMR, which essentially supplies details about distances between hydrogen atoms and torsion angles between bonds, as well as previously available information such as length and angles between bonds. "If we use that available information, plus experimental information, we should be able to conduct an intelligent search of the millions of possible conformations to find out which ones are consistent with experimental data. So what we'll end up with is not just a single structure, but a family of structures that details the molecule's movement in solution."
Using Pittsburgh's C90, James and his colleagues have performed their calculations with software packages they developed. Known as MARDIGRAS and CORMA, they determine distances between atoms based on NMR data. And to determine how the atoms move and also their energy levels, the researchers use the AMBER software package developed by colleague Peter Kollman's group at the university.
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