Paper Citing NAMD - Abstract
Floros, Stelios; Liakopoulou-Kyriakides, Maria; Karatasos, Kostas; Papadopoulos, Georgios E.
Detailed study of the dielectric function of a lysozyme solution studied with molecular dynamics simulations
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 44:599-611, DEC 2015
The spread of microwave technology and new microwave applications in medicine have revitalized interest in the dielectric behavior of biological systems. In this work, the Frohlich-Kirkwood approach and the linear response theory have been applied in conjunction with molecular dynamics simulations to study the dielectric response of a lysozyme solution as a model. The overall experimental dielectric behavior of a 9.88 mM lysozyme solution has been reproduced in a quantitative manner by employing a method based on the decomposition of the hydration shells close to the solute. Detailed analysis of the calculated spectra identified two delta-processes located at 200 MHz (delta 1) and about 1 GHz (delta 2), respectively. delta 1 is associated mainly with the first hydration shell, while delta 2 mainly with bulk water and the second hydration shell. Moreover, indications for the existence of an even faster relaxation in the 10(11)-Hz frequency range were found for the first time. Finally, the static dielectric constants of lysozyme and its first and second hydration shells were calculated based on the Frohlich-Kirkwood and the linear response theory approaches.
