Molecular dynamics simulations are an important tool for the study of biological systems, such as biomembranes. The missing electronic polarization in classical non- polarizable force fields, however, produces significant inaccuracies in the interactions of membranes with charged particles, such as ions. In this work, we implement the missing electronic polarization effects into CHARMM36 force field for phospatidylcholine lipids. This implementation is done in the mean field way by using electronic continuum correction (ECC) model. We will validate the strength of ion-membrane interactions using the electrometer concept. This concept connects the response of choline order parameters of lipid molecules with the amount of charge present in the surface of the membrane. Keywords: phosphatydylcholine, calcium ions, sodium ions, electronic continuum cor- rection, electrometer concept 1

Dielektrické materiály jsou použivány v elektronice i v elektrotechnice. Jako jejich základní vlastnost může považovat změnu jejich charakteristik během jejich životnosti. Změny jsou způsobeny namáhaním materiálu vyvolané elektrickými či teplotími vlivy. Možnost jak určit průběh jejich charakteristik v závislosti na čase je měření proudu během aplikování elektrického napětí na materiál. Tyto experimenty vědci z LEMD provaděli ručně, tento postup ale není přílíš učinný pro vysokofrekvenční signály nebo pro experimenty s dlouhou periodou. Hlavním cílem této práce bylo vytvořit aplikaci v LabVIEW k ovládaní měřícího přístroje Keithley (generátor napětí) a k automatickému získavání měřených hodnot v pikoampérech. Tato aplikace nabízí uživateli různé funkce: - Zadání vystupního napětí. - Vyběr typu průběhu. - Definování délky periody. - Ovládaní přístroje. - Měření proudu, ukládaní dat do souboru vhodného pro jiné aplikace (textový soubor). - Analýzu naměřených dat.

The dissertation deals with the time-domain dielectric relaxation spectroscopy of carboxymethylcellulose. The main attention was paid to the experimental part of research, mainly to the design and subsequent development of an experimental setup for the measurement of discharge currents and for their processing and analysis. The subject of the measurement is carboxymethylcellulose (CMC), which is a simple polysaccharide used in wide range of applications, among else also in biomedical engineering. The study of CMC properties has required the development of a new experimental set-up of original design, which includes the equilibration (short-circuiting) of a sample before the measurement, charging and discharging at defined time intervals, switching between these two modes, recording of measurement, adjustments and processing of measured signals up to Fourier transformation into the frequency domain and, finally, calculation of complex permittivity of the sample. The frequency dependence of complex permittivity or its imaginary part, obtained by Fourier transformation of discharge current in time domain, is then referred to as the dielectric spectrum. In view of the fact that current measurements were done at very low levels of measured signal (below 10-12 A) the whole measurement was no easy matter. The framework of the work also necessitated studies and subsequent resolution of problems associated with shielding, grounding, presence of noise and sensitivity to various ambient influences. The research work focused on a reliable and trustworthy measurement of very low discharge currents and, subsequently, mathematical processing of noise present in them, i.e., operations with the original, experimentally established signal in time domain, leading in principle to a digital filtration of measured dielectric data. A further pursued objective is the explanation of dielectric parameters of tested carboxymethylcellulose sample in the widest possible frequency spectrum. The integral part of the research was the selection and application of the method for the transformation of the adjusted signal to the frequency domain. The experimental works, including data processing, were carried out in the Department of Physics, Brno FEEC BUT. Measurements were done with Keithley 617 Electrometer, HP4284A Frequency Analyzer and Janis CCS-400-204 cryogenic system. The results were completed with results obtained at the V Department of Experimental Physics, Centre for Electronic Correlations and Magnetism, University of Augsburg, Germany.