Working to Develop a Computer-Aided Vaccine Design Strategy

BLOOMINGTON, Ind. -- Given the costly nature of drug design, chemists at Indiana University Bloomington have developed a computer-aided approach to vaccine discovery. Using this technique, scientists are able to measure quantities that enable atomic-level resolution of a strain of HPV (human papilloma virus) –- a virus that can lead to cervical cancer.

Virus-Like Particles (VLPs), viruses void of genetic material, are the active ingredient within many vaccines.  Key to the development of vaccine therapeutics is the ability to understand and monitor the structure of VLPs to ensure adequate activity and stability of the drug at physiological conditions.

Current nano-technical methods for characterizing macromolecular assemblies such as VLPs suffer from severe limitations; these techniques either fail to resolve all-atom configurations or fail to provide dynamic information of macromolecular assembly. The dynamic information obtained from molecular dynamics simulations provides advantages over averaged data generated by conventional experimental techniques.