Colorado State University

Biology utilizes intricate control of non-bonded interactions to achieve an impressive array of macroscopic materials properties.  The McCullagh group utilizes cutting-edge theoretical and computational approaches to understand how this is achieved in (1) biomolecular machines (motor proteins) and (2) self-assembled peptide-based materials.  

Biomolecular Machines.

Motor proteins are ubiquitous in cellular biology.  These complex molecules typically utilize chemical energy from ATP binding, hydrolysis and product release to power mechanical work at a site distal to the ATP pocket.  We utilize advanced molecular simulation protocols as well as theoretical developments to attempt to understand this phenomenon.  Currently, we are focused on understanding this process in dengue, Zika and West Nile virus NS3 helicase.  The identification of the energy transduction mechanism (allosteric pathways) in these proteins could yield new targets for antiviral development. 

Self-assembled Biomaterials.

Delivering genetic material to the cell is a promising anticancer therapy in which DNA encoding a functional gene is delivered to a cell that is producing the mutated form of the same gene.  Delivery of DNA requires protection of the genetic material in the extracellular region as well as release of the delivery load in the cytoplasm or nucleus.  A promising material for this function is self-assembling peptides.  A recent experimental study by Ruff et al has synthesized and assembled such a material. Coarse-grain simulations of these systems can help provide insight into the self-assembly process and structure and eventually lead to better design criteria for these materials.