Search results for "electrostatic"

Structural and Dynamic Disturbances Revealed by Molecular Dynamics Simulations Predict the Impact on Function of CCT5 Chaperonin Mutations Associated…

2023

Mutations in genes encoding molecular chaperones, for instance the genes encoding the subunits of the chaperonin CCT (chaperonin containing TCP-1, also known as TRiC), are associated with rare neurodegenerative disorders. Using a classical molecular dynamics approach, we investigated the occurrence of conformational changes and differences in physicochemical properties of the CCT5 mutations His147Arg and Leu224Val associated with a sensory and a motor distal neuropathy, respectively. The apical domain of both variants was substantially but differently affected by the mutations, although these were in other domains. The distribution of hydrogen bonds and electrostatic potentials on the surfa…

Organic Salts as Tectons for Self-assembly Processes in Solution

2022

The literature, covering the last decade, about the self-assembly processes of organic salts in conventional solvents was analyzed. In particular, data reported about imidazolium and ammonium salts have been considered. The analysis shows that these processes are highly determined by structural features of the salts. Indeed, besides the nature of the cationic head, features of the alkyl chain borne on the cation structure and its possible functionalization, as well as the nature of the anion play a pivotal role. These factors determine not only the nature of the solvent in which the process occurs but also the nature of the self-assembly mechanism. Consequently, the structure tunability of …

INVERTER-BASED DISTRIBUTED GENERATORS, MODELING AND CONTROL

In the last few years, electrical power generation is moving from a centralized generation towards distributed generation including on-site Renewable Energy Sources (RESs). In order to overcome RES related issues, as intermittent and fluctuating power, storage elements are included in the on-site generation system. The interaction between distributed generator (DG) units including RES, storage and front-end power converters should be carefully modeled in order to analyze the power system stability. An accurate modeling of DGs is required. In this thesis, a new modeling approach has been proposed for the inverter-based DGs based on the concept of electrostatic synchronous machines. Detailed …

Suppression of Penning discharges between the KATRIN spectrometers

2020

The KArlsruhe TRItium Neutrino experiment (KATRIN) aims to determine the effective electron (anti)neutrino mass with a sensitivity of $0.2\textrm{ eV/c}^2$ (90$\%$ C.L.) by precisely measuring the endpoint region of the tritium $\beta$-decay spectrum. It uses a tandem of electrostatic spectrometers working as MAC-E (magnetic adiabatic collimation combined with an electrostatic) filters. In the space between the pre-spectrometer and the main spectrometer, an unavoidable Penning trap is created when the superconducting magnet between the two spectrometers, biased at their respective nominal potentials, is energized. The electrons accumulated in this trap can lead to discharges, which create a…

Gamma-induced background in the KATRIN main spectrometer

2019

The KATRIN experiment aims to measure the effective electron antineutrino mass $$m_{\overline{\nu }_e}$$ mν¯e with a sensitivity of $${0.2}\,{\hbox {eV}/\hbox {c}^2}$$ 0.2eV/c2 using a gaseous tritium source combined with the MAC-E filter technique. A low background rate is crucial to achieving the proposed sensitivity, and dedicated measurements have been performed to study possible sources of background electrons. In this work, we test the hypothesis that gamma radiation from external radioactive sources significantly increases the rate of background events created in the main spectrometer (MS) and observed in the focal-plane detector. Using detailed simulations of the gamma flux in the e…

Effect of Cholesterol on Electrostatics in Lipid−Protein Films of a Pulmonary Surfactant

2010

We report the changes in the electrical properties of the lipid-protein film of pulmonary surfactant produced by excess cholesterol. Pulmonary surfactant (PS) is a complex lipid-protein mixture that forms a molecular film at the interface of the lung's epithelia. The defined molecular arrangement of the lipids and proteins of the surfactant film gives rise to the locally highly variable electrical surface potential of the interface, which becomes considerably altered in the presence of cholesterol. With frequency modulation Kelvin probe force microscopy (FM-KPFM) and force measurements, complemented by theoretical analysis, we showed that excess cholesterol significantly changes the electri…

Molecular recognition of naphthalene diimide ligands by telomeric quadruplex-DNA: the importance of the protonation state and mediated hydrogen bonds.

2016

In depth Monte Carlo conformational scans in combination with molecular dynamics (MD) simulations and electronic structure calculations were applied in order to study the molecular recognition process between tetrasubstituted naphthalene diimide (ND) guests and G-quadruplex (G4) DNA receptors. ND guests are a promising class of telomere stabilizers due to which they are used in novel anticancer therapeutics. Though several ND guests have been studied experimentally in the past, the protonation state under physiological conditions is still unclear. Based on chemical intuition, in the case of N-methyl-piperazine substitution, different protonation states are possible and might play a crucial …

Local control of antibody binding to hapten-presenting interfaces: Steric and electrostatic interaction

1991

The binding of labeled antibodies to hapten substituted monolayers at the air/water interface has been studied by means of fluorescence microscopy. Haptens with various spacer lengths between the epitope and a hydrocarbon chain, anchoring the molecule to the interface, have been synthesized. With DMPC,a unspecific binding has been shown to predominate over specific binding due to electrostatic interactions. At high surface pressures the bound antibody is detached because of steric interference with the lipid head groups. Due to a reduction of electrostatic interactions, no unspecific binding is observed to monolayers of cholesterol, which carries a small dipole moment. Mixed monolayers of c…

Vectorized ‘‘TOPO’’ Program for the Theoretical Simulation of Molecular Shape

1991

The TOPO program for theoretical simulation of molecular shape is presented here. Molecular shape is characterized by a set of electrostatic and geometrical descriptors and topological indices including the fractal dimension of the accessible surface. An atom-atom analysis of all descriptors has been implemented. The program has been adapted for the realization of high-performance computing. Results are reported for porphine and phthalocyanine molecules.

Experimental and theoretical evidence of overcharging of calcium silicate hydrate

2007

International audience; Electrokinetic measurements such as electrophoresis may show an inversion of the effective surface charge of colloidal particle called overcharging. This phenomenon has been studied by various theoretical approaches but up to now very few attempts of confrontation between theory and experiment have been conducted. In this work we report electrophoretic measurements as well as Monte Carlo simulations of the electrokinetic potential for the surface of calcium silicate hydrate (Csingle bondSsingle bondH), which is the major constituent of hydrated cement. In the simulations, the surface charge of Csingle bondSsingle bondH nanoparticles in equilibrium with the ionic solu…