Global ETD Search
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 87 for “"Electrostatic potential"”.
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A new computationally facile approximation of electrostatic potential suitable for macromolecules
The electrostatic properties of a molecule are often essential in determining its behavior; as such, the ability to approximate these electrostatic potentials computationally is often essential to obtaining a full understanding of how these molecules function. An approximate, analytical solution to …
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Grain boundary defect chemistry and electrostatic potential in acceptor- and donor-doped titanium dioxide
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 1992.
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Measurement of the correlation spectrum of electrostatic potential fluctuations in a toroidal Helimak plasma
Thesis (B.S.)--Massachusetts Institute of Technology, Dept. of Physics, 1993.
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Structural and electrostatic analysis of HLA B cell epitopes: Inferences on immunogenicity and prediction of humoral alloresponses
… donor and recipient HLA molecules has the potential to improve graft outcomes after kidney transplantation. Amino acid sequence analyses have been central to gaining an understanding of the relative immunogenicity of a mismatched donor HLA antigen in the context of a recipient's HLA …
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Numerical simulation of a laterally confined double dot with tunable interaction potential
… so that experimenters can tune the confinement potential of the double dot. To assist in the testing of heterostructures before their actual construction, we have created a numerical simulation program that calculates the electrostatic potential and charge density for a quantum double dot housed …
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Contribución al estudio teórico de la influencia del disolvente sobre transiciones electrónicas y estados excitados en disolución empleando el método ASEP/MD
The ASEP/MD method (Averaged Solvent Electrostatic Potential from Molecular Dynamics) was extended to the study of photochemical properties of systems in condesed phase. Methods to calculate free energy differences related with electronic transitions and crossing points between potential energy …
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The Effect of The Modification of The Acidic and Zwitterionic Phospholipid Composition on The Enzymatic Activity of D-Beta-Hydroxybutyrate Dehydrogenase
… accumulation of phosphatidic acid increases the electrostatic potential at the surface of the membrane. The apparent K(,m) for the negatively charged substrates of BDH increased as the membranes were hydrolyzed with phospholipase D. There was a 10-fold increase in the apparent K(,m) for NADH when …
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Novel methods for fabrication of non-close-packed structures through colloidal self-assembly
… are usually stabilized by interparticle electrostatic repulsion. However, strong electrostatic potentials prevent nucleation of new structures. When the electrostatic potential is strongly attractive, particles coagulate into a disordered structure; if it is strongly repulsive, known …
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Adsorption and electrostatic potentials at the electrochemical interface
… Part II examines how adsorption influences the electrostatic potential in the electrochemical double layer using molecular dynamics simulations. Adding on to previous work from the Willard group, this chapter calculates how adsorbate polarity and coverage influences two characterizations of …
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A CALORIMETRIC STUDY OF LIGHT HYDROCARBON ADSORPTION ON METAL-ORGANIC FRAMEWORKS
… to assess the role of confinement and electrostatic potential on binding energies at 293 K. Measurements were also collected at 195 K to better resolve the binding energies of the different types of adsorption sites. Confinement effects at the adsorption site and electrostatic potential …
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Molecular Mechanisms of Gating, Selectivity, and Transport in Membrane Channels and Carriers
… which is found to be driven by a strong electrostatic potential produced by the positively charged protein. The commonality and significance of this electrostatic potential in other mitochondrial carriers is also discussed.
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Simple Physical Approaches to Complex Biological Systems
… (linearized) Poisson-Boltzmann equation for the electrostatic potential of any size biomolecule is derived using spherical geometry. The solution is tested both on an ideal sphere relative to an exact solution and on a multitude of biomolecules relative to a numerical solution. In all cases, the …
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Shear behavior and microstructures of confined colloidal suspensions
… spheres interacting via a repulsive short-ranged electrostatic potential. Stress versus shear rate behavior is examined as a function of particle volume fraction, gap size, and shear history. Microstructures for systems at equilibrium and under shear are investigated by direct observation of …
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Electrostatic effects of inhomogeneous strain in monolayer transition metal dichalcogenides
… in charge densities reaching 10¹² e/cm², with electrostatic potential variations on the order of ±0.1V across the suspended monolayer in the modeled geometry. These results have potential implications for luminescence and exciton transport behavior in monolayer transition metal dichalcogenides …
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Effect of Nanoscale Defects on Electrical and Optical Properties in Iii-V Semiconductors
… with each type of dislocation, plus the electrostatic potential of edge dislocations, generate spatial separation between electrons and holes resulting in optical emission reduction. Both calculated and experimental data show emission intensity reduction as dislocation density increases. …
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Molecular Rationale Behind the Differential Substrate Specificity of Homologous RND Transporters in E. coli and P. aeruginosa
… like pocket volume, molecular lipophilic potential, electrostatic potential and hydration to characterize the putative binding pockets (Access and Deep Pockets) in these transporters. Owing to the absence of crystal structure for AcrD and MexY, we also modeled their 3D-structures based on …
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Multilevel Summation for the Fast Evaluation of Forces for the Simulation of Biomolecules
… summation method and its use for computing electrostatic interactions. The mathematical and algorithmic details are presented along with a precise operation count. The approximation error from the method is analyzed, with error bounds formulated in terms of the fundamental method parameters. …
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X-ray diffraction analysis of gene V protein encoded by filamentous bacteriophage Ff
… of the protein was explored by the qualitative electrostatic potential calculations. The result from the preliminary x-ray diffraction analysis of co-crystals of gene V protein and oligonucleotides was also presented.
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The ion exchange behaviour of some trivalent cations in aqueous monoethanolamine
… anions and counter-ions, giving rise to a lower electrostatic potential of the polymer chains.
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Structure-function relationship of archaeal rhodopsin proteins analyzed by continuum electrostatics
… calculations are presented based on a continuum electrostatics approach using a finite-difference discretization of the Poisson-Boltzmann equation. The results can be divided into three parts. One of the interesting features of rhodopsin proteins is the extreme range over which the absorption …
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