Study of classical molecular dynamics of viral proteins

The new coronavirus strain, SARS-CoV-2, highlighted the lack of tools to address new challenges in structure analysis. The understanding of the sequence-structure-function paradigm proved to be insufficient when developing new drugs based on molecules with similar structures and sequences. Therefore, extensive studies of molecular interactions and molecular functions are needed to understand the interaction processes of viral proteins when invading an infected cell. Proteins, when involved in physiological processes, maintain movements to allow them to interact with their environment, thus establishing a relationship between structure and function. Normal mode analysis has emerged as a powerful tool to elucidate the dynamics of structures and how it affects their basic functions. However, several studies have exposed different conformations of SARS-CoV-2 structures, which can obscure the study of significant structures. The application of principal component analysis allows to classify and reduce the dimensions of analyzed structures to obtain those that maintain a better fit. In this sense, this thesis project proposes an exploratory study of principal component analysis to characterize and classify the structures with better coupling to physical models to later analyze the influence of the structure on its internal dynamics.

• 主要作者: Yánez Arcos, Dayanara Lissette (author)
• 格式: bachelorThesis
• 语言: eng
• 出版: 2022
• 主题: Ensamblaje de proteínas; Análisis de modo normal; Análisis de componentes principales; Análisis de modo anisotrópico; Protein assembly; Normal mode analysis; Principal component analysis; Anisotropic mode analysis
• 在线阅读: http://repositorio.yachaytech.edu.ec/handle/123456789/581