The Minkara COMBINE (Computational Modeling for Biointerface Engineering) Lab at Northeastern University implements computational methods to probe molecular interactions at biological interfaces, such as the pulmonary surfactant system and its components. Pulmonary surfactant (PS) is a critical mixture found in the lungs at the air-water interface that assists breathing regulation and sequestration of pathogens that attempt to enter through the airway. One of the main components of the pulmonary surfactant system, Surfactant Protein D (SP-D), has been the subject of experimental studies due to its immunological response against glycan-containing pathogens, including SARS-Cov-2 and influenza. Utilizing computational models of these surfactant proteins elucidates the critical structural and mechanistic properties of surfactant proteins, the effects of foreign compounds on the system, and offers insight into pathways for improving drug delivery systems. Our computational experiments incorporate methods such as Monte Carlo, Molecular Dynamics simulations, and Molecular Docking. This talk will provide a brief overview of ongoing projects in the COMBINE Lab and a more detailed review of the interactions between the immunoprotein SP-D and trimannose, which will yield insights into the interactions between SP-D and pathogens possessing exterior trimannose moieties.

Investigating the interaction between surfactant protein-D and trimannose: A molecular dynamics study

ACS Spring 2022

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