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Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 237 for “"Electrostatic Interactions"”.
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Modeling of Electrostatic Interactions inside Human Voltage-Gated Sodium Channels
In this project, we focus on the permeation of Na+ through human voltage-gated sodium channels (Navs). Despite their biological significance, the selective permeation mechanism of Nav channels remains poorly understood at the molecular level. Here, we calculated electric fields inside the channel …
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Electrostatic Interactions in the Voltage Sensor of Kv7.1 and Iks Channels
… goal of this study is to determine the nature of electrostatic interactions in the VSD of Kv7.1 and assess how KCNE1 modulates these interactions. The first study examines electrostatic interactions in Kv7.1 and uses these interactions as a measure of S4 movement. By mapping out electrostatic …
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Control of surface structure and properties of responsive hydrogel interfaces via electrostatic interactions
… were investigated: A. Understand the effects of electrostatics on interfacial microstructure and properties of chemically crosslinked charged copolymer hydrogels undergoing microphase separation B. Determine how physical (hydrogen bonding and hydrophobic interactions) crosslinks in charged …
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An Investigation of Electrostatic Interactions Between Organically Functionalized Silica Particles, Surfaces, and Metal Ions
This research focuses on the electrostatic interactions between silica particles and either coated surfaces or metal ions. This work has two objectives: to begin a preliminary investigation into particle-surface systems that may be ideal for further investigation as a sensor and to investigate …
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Molecular mechanics of cartilage : quantification of GAG electrostatic interactions via high-resolution force spectroscopy
… biomechanical properties. It is thought that the electrostatic component of the total intermolecular interaction is responsible for 50-75% of the equilibrium elastic modulus of cartilage in compression, while other forces (e.g., steric, hydration, van der Waals, etc.) may also play a role. To …
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Advancing Step-Growth Polymers: Novel Macromolecular Design and Electrostatic Interactions in Polyesters and Polyurethanes
… polyurethanes, despite the presence of ionic interactions. Sorption isotherm experiments revealed TBP polyurethanes displayed similar water sorption profiles to the noncharged analogue and lower water absorptivity compared to TEP. The phosphonium polyurethanes displayed significantly improved …
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Influence of Electrostatic Interactions and Hydrogen Bonding on the Thermal and Mechanical Properties of Step-Growth Polymers
… it was discovered that both covalent and electrostatic crosslinking play an important role in the mechanical properties of all types of polymers described herein. Novel cross-linked networks were synthesized using quantitative base-catalyzed Michael chemistry with acetoacetate and acrylate …
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The Nucleolar Protein Nucleophosmin Undergoes Liquid-Liquid Phase Separation with Arginine-Rich Nucleolar Proteins through Weak, Multivalent Electrostatic Interactions
… stress. Weak, multivalent protein-protein interactions and interactions between disordered, low complexity domains (LCDs) and rRNA have been shown to promote liquid-liquid phase separation (LLPS) in vitro, suggesting a basis for the liquid-like behavior of nucleoli. Nucleophosmin (NPM1), a …
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A Description of the Electrostatic Interactions of Fluorophores With Polar Solvents Based on A Gaussian Distribution of Interaction Energies (Danca, Prodan)
… mainly parameters which characterize the electrostatic monopole dipole interaction.
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SOME CHEMICAL CONSTITUENTS OF THE BROWN ALGA, AGARUM CRIBOSUM AND THE EFFECT OF ELECTROSTATIC INTERACTIONS ON THE STEREOCHEMISTRY OF THE S(N)2' REACTION
… was isolated.</p><p>Part 2. The Effect of Electrostatic Interactions on the Stereochemistry of the S(,N)2' Reaction. The stereochemistry of the S(,N)2' reaction was studied using (trans-6-t-butyl-2-cyclohexen-1-yl) trimethylammonium tetrafluoroborate as a substrate for nucleophilic attack. …
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Optimization of electrostatic binding free energy : applications to the analysis and design of ligand binding in protein complexes
Electrostatic interactions play an important role in determining the energetics of association in biomolecular complexes. Previous work has shown that, within a continuum electrostatic model, for any given complex there exists a ligand charge distribution which optimizes the electrostatic binding …
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A computer simulation of the protonation and metal complexation properties of fulvic acids
Electrostatic interactions between binding sites on a fulvic acid molecule are incorporated into a computer model for the simulation of fulvic acid cation equilibria. A preliminary investigation into the influence of nitrogen containing constituents on simulated metal complexation results is also …
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Examining the Effects of Applied Potential on the Surface Charge of Functionalized Monolayers for Site-Directed Ionic Self Assembly
… it possible for the promotion or inhibition of electrostatic attachment of polyelectrolyte to the monolayer surface. Electrostatic interactions between immobilized polyelectrolytes and redox probes result in changes in electron transfer that can be monitored with electrochemical impedance …
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Attractive electrostatic self-assembly of ordered and disordered heterogeneous colloids
… colloidal structures stabilized by attractive electrostatic interactions. These crystals are colloidal analogues to ionic materials including zincblende, rocksalt, cesium chloride, and fluorite. A thermodynamic study revealed that the screening ratio, charge ratio, and monodispersity are …
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Synthesis and Characterization of Nucleobase-Containing Polyelectrolytes for Gene Delivery
… precedence exists for polymers containing electrostatic interactions and polymers containing hydrogen bonding motifs, however the combination of electrostatic and hydrogen bonding interactions is not widely investigated in current literature. Polyelectrolytes containing hydrogen bonding …
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Computer simulation and theoretical prediction of thermally induced polarisation
… a temperature gradient, leading to considerable electrostatic fields in polar liquids. Here, we first use non-equilibrium molecular dynamics simulations to study this interesting effect numerically. To this end, we propose an integration algorithm to impose a constant heat flux in simulations and …
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The role of electrostatics in macromolecular associations: The cytochrome b(5)-cytochrome c complex
… into electron transfer between biomolecules. Electrostatic interactions are generally implicated in these protein-protein interactions, including the association between cytochrome b$\sb5$ and cytochrome c. The dependence of stability of the association between cytochrome b$\sb5$ and …
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SYNTHESIS AND CHARACTERIATION OF WATER SOLUBLE C2 AND C3 SYMMETRIC MULTI-CALIX[4]ARENE DENDRIMERS AND PILLARARENES A NOVEL CLASS OF MACROCYCLE IN SUPRAMOLECULAR CHEMISTRY
… 'self-assembly' of organized systems governed by electrostatic interactions and host-guest inclusion in aqueous phase and in organic solvents. Moreover was conducted the study of 'intelligent' chiral aggregates, obtained by inclusion of chiral centers in various structures.
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Electrostatic properties at the interface of p53 Transactivation domain binding
… residues. Here, we studied the role of electrostatic interactions in IDP protein-protein interaction using molecular dynamics simulations performed with the Drude-2019 force field (FF), a polarizable model that allows for more accurate representation of electrostatics, an important …
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Bridging Mesoscale Phenomena and Macroscopic Properties in Block Copolymers Containing Ionic Interactions and Hydrogen Bonding
… of novel block copolymers with non-covalent interactions (electrostatic interaction and/or hydrogen bonding) to examine the relationships between mesoscale phenomenon and macroscopic physical properties. Non-covalent interactions offer extra intra- and inter-molecular interactions to achieve …
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