Laboratory of
ComputationalBiochemistry

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

Research in the group of Troy Wymore is 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.


• developing methods and protocols for template-based protein structure prediction, benchmarking structure assessment methods, and researching high-resolution refinement methods.


• applying both sequence-based bioinformatics and biomolecular simulation to elucidate chemical principles and structure-function relationships for enzymatic systems involved in sulfur-based redox regulation and signaling.