National Resource for Biomedical Supercomputing


Laboratory of
Computational Biochemistry

This site is devoted to disseminating the latest news on our research, development, and education efforts in computational biochemistry and structural bioinformatics.

Research in Dr. Troy Wymore's group is primarily focused on:

  • developing software tools to facilitate quantitatively-accurate simulations of enzyme reactions using hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) potentials, especially those that employ semiempirical molecular orbital (SMO) methods.

  • applying both sequence-based bioinformatics and an array of biomolecular simulation methods to elucidate protein design principles and structure-function relationships. Of particular interest is examining the contribution that residues outside the active site have on catalytic activity as a means to designing allosteric inhibitors and understanding protein evolutionary pathways.

  • developing web-accessible software tools and instructional material that facilitate structural bioinformatics investigations such as protein structure annotation, protein sequence data organization and phylogenetic tree visualization.

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