Using Intrinsic Surfaces to Calculate the Free-Energy Change When Nanoparticles Adsorb on Membranes

Joaquín Klug, Carles Triguero, Mario Del Popolo, Gareth Tribello

Research output: Contribution to journalArticle

3 Citations (Scopus)
129 Downloads (Pure)

Abstract

A reaction coordinate that can be used when investigating binding to dynamical surfaces with molecular dynamics is introduced. This coordinate measures the distance between the adsorbate and an isocontour in a density field. Furthermore, the coordinate is continuous so simulation biases that are a function of this coordinate can be added to the Hamiltonian in order to increase the rate of adsorption/desorption. The efficacy of this new coordinates is demonstrated by performing metadynamics simulations to measure the strength with which a hydrophilic nanoparticle binds to a lipid bilayer. An investigation of this binding mechanism that is performed using the coordinate demonstrates that the structure of the lipid bilayer undergoes a series of concerted changes in structure as the nanoparticle binds.
Original languageEnglish
Pages (from-to)1-21
JournalJournal of Physical Chemistry B
Early online date31 May 2018
DOIs
Publication statusPublished - 01 Jun 2018

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