Computational Chemistry

Computational Chemistry

Chemists have been doing computations for centuries, but the field we know today as “computational chemistry” is a product of the digital age. Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids.

Dr. Neville Forlemu

Dr. Forlemu’s research interest includes the application of computational and theoretical techniques to investigate the structure, function, and dynamics of complex biological systems. The current projects involved the determination of mechanism by which antimicrobial peptides called cyclotides aggregate with lipid bilayers. We are also fine tuning a novel class of sulfonamides for potential us as antimalarial chemotherapies.

Dr. Michael Kirberger

Dr. Kirberger’s primary research interests focus on the interaction between proteins and metal ions and how this relates to disease, diagnostics, and therapeutics. Approximately 40% of proteins bind metal ions as co-factors necessary for protein function. Metal toxicity is frequently associated with binding of non-physiological metal ions (e.g., lead, cadmium, mercury) with proteins through different binding modes. Using computational methods combined with data from statistical analyses, we can better understand the structural parameters associated with metal binding, and by extension, modify proteins to selectively bind certain ions with high affinity for directed purposes. For example, proteins can be modified to selectively bind gadolinium to function as an MRI contrast agent. Additionally, proteins can be modified to promote selective binding of radioactive metals to allow for targeted therapeutic remediation of cancer. Integration of a metal-binding site may be achieved either through mutation of key amino acids or by using a grafting approach whereby a binding motif is inserted at a select region in the peptide sequence. This research is highly-interdisciplinary, combining molecular biology, biochemistry, biophysics, statistics, bioinformatics, and prediction algorithm development. Various standard molecular biology techniques are used for cloning, protein modification and protein expression. Metal binding and structural analyses of proteins are conducted using Spectrofluorometry, ICP-OES and multi-dimensional NMR.

Dr. Cynthia Woodbridge

Woodbridge’s research interests include materials chemistry, computational chemistry, polymer chemistry, and green chemistry.