Computational Tools for Structural Analysis

National Institute Of Allergy And Infectious Diseases

Investigators

Linked publications & trials

Abstract

Our team has made significant progress in applying and refining computational approaches to analyze viral antigens across multiple pathogens, including HIV-1, Influenza, Norovirus, and Enteroviruses. Leveraging structural bioinformatics and molecular simulations, we examined the interplay between sequence variation and structural outcomes, shedding light on how glycosylation sites, disulfide bonds, and hydrophobic cores contribute to antigen stability, folding, and refolding. These studies also revealed flexible and solvent-exposed regions that often correspond to sites of immune recognition, highlighting their importance as potential targets for antibody engagement. A central focus has been placed on characterizing sequence-dependent conformational transitions, such as the opening of the HIV-1 envelope trimer, and identifying conserved epitopes that remain accessible despite viral diversity. By integrating high-resolution experimental structures with computational modeling, we have begun to establish predictive frameworks that not only clarify fundamental sequence–structure principles but also directly inform immunogen design strategies. Collectively, these achievements underscore the growing role of computational structural analysis in bridging viral sequence diversity with practical applications in vaccine and therapeutic development.