Using intrinsic surfaces to calculate the free-energy change when nanoparticles adsorb on membranes.
Klug, Joaquín, Triguero, CarlesORCID: 0000-0002-2923-6821, Del Pópolo, Mario G. and Tribello, Gareth A.ORCID: 0000-0002-4763-9317
(2018)
Using intrinsic surfaces to calculate the free-energy change when nanoparticles adsorb on membranes.
Journal of Physical Chemistry B, 122
(24).
pp. 6417-6422.
ISSN 1520-5207
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 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 the binding mechanism that is performed using the coordinate demonstrates that the lipid bilayer undergoes a series of concerted changes in structure as the nanoparticle binds.