MOLECULAR DYNAMICS SIMULATIONS OF THE ACTIVATION OF THE ADENOVIRUS PROTEINASE B

点击翻译按钮获取中文摘要

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. The objective of this project is to determine the structural basis for the activation of the adenovirus proteinase (AVP) by its 11-amino-acid peptide cofactor (pVIc) using molecular dynamics simulations. Crystal structures of the inactive enzyme (AVP) and of the activated enzyme (AVP-pVIc) are known. Analysis of these structures indicates that upon the binding of pVIc to AVP activation may occur via a signal transduction pathway involving a series of contiguous structural changes. Molecular dynamics simulations will be used to determine the sequence of structural changes. In the future, the results of the molecular dynamics simulations will be used with structure-based drug design to obtain anti-viral agents.