(294i) Dynamics of Surfactant Protein B at the Alveolar Air-Liquid Interface: Insights from Molecular Modeling and Simulations

In this study, we present a computational model developed to investigate the dynamics of surfactant protein B (SP-B), a crucial component of pulmonary surfactant that plays a vital role in transitioning the pulmonary surfactant lipid layer during inhalation and exhalation. To model SP-B, we used homology modeling based on the crystallized Mini B structure and the knowledge that SP-B is part of the saposin family of proteins. Molecular dynamics simulations were conducted on both open and closed states of SP-B in hydrophilic and hydrophobic environments to simulate the conditions found within the alveoli. We then observed the resulting structural changes. Our findings provide insight into the behavior of SP-B in different conditions and may help inform the development of more effective therapies for pulmonary diseases associated with surfactant dysfunction.