Molecular Dynamics Simulations of Water‐Mediated Cholesterol Capture within an Open‐Ended Single‐Walled Carbon Nanotube

Abstract

The excess concentration of cholesterol in the bloodstream can be brought down to a safer level by utilizing a potential cholesterol‐binding agent such as a carbon nanotube (CNT). Here, we have probed solvent‐mediated interactions between cholesterol and CNT by performing molecular dynamics simulations and potential‐of‐mean force (PMF) calculations. Simulations predict favorable interactions between water‐mediated cholesterol and CNT owing to strong mutual interactions between them, whereas water plays an opposing role in the association. The breakdown of PMF into its enthalpic and entropic contributions indicates that contrary to traditional entropy‐driven hydrophobic association, the cholesterol encapsulation within a CNT is primarily driven by enthalpy.