Homogeneous Hydrophobic-Hydrophilic Surface Patterns Enhance Permeation of Nanoparticles through Lipid Membranes.
We employ coarse-grained molecular dynamics simulations to understand why certain interaction patterns on the surface of a nanoparticle promote its translocation through a lipid membrane. We demonstrate that switching from a random, heterogeneous distribution of hydrophobic and hydrophilic areas on the surface of a nanoparticle to even, homogeneous patterns substantially flattens the translocation free-energy profile and dramatically enhances permeation. We then proceed to construct a more detailed coarse-grained model of a nanoparticle with flexible hydrophobic and hydrophilic ligands arranged into striped domains. Molecular dynamics simulations of these nanoparticles show that the terminal groups of the ligands tend to arrange themselves into homogeneous patterns, despite the underlying striped domains. These observations are linked to recent experimental studies.
†Institute for Materials and Processes, School of Engineering, University of Edinburgh, Edinburgh, United Kingdom.
Paraskevi
P
Gkeka
†Institute for Materials and Processes, School of Engineering, University of Edinburgh, Edinburgh, United Kingdom.
Lev
L
Sarkisov
‡Computational Science and Engineering Laboratory, Universitätstrasse 6, ETH Zurich, CH-8092, Switzerland.
Panagiotis
P
Angelikopoulos
free-energy calculations; lipid bilayer; molecular dynamics simulations; patterned nanoparticles