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 144 for “"electrostatics"”.
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Macroscopic electrostatics and the molecular theory of dielectric polarization
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 1970.
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Protein design with hierarchical treatment of solvation and electrostatics
… are evaluated. The analytical continuum electrostatics (ACE) method, a computationally inexpensive approximation of the electrostatic free energy, is evaluated in the context of predicting group terms of the binding free energy. A primary source of error in the ACE prediction of atomic …
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Improvement of the precorrected-FFT implementation of biomolecule electrostatics simulation
Thesis (M.Eng. and S.B.)--Massachusetts Institute of Technology, Dept. of Electrical Engineering and Computer Science, 2003.
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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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Dynamics and Electrostatics of Membrane Proteins using Polarizable Molecular Dynamics Simulations
… enabling a deeper understanding of the electrostatics driving these processes. Through the use of the Drude FF, we study three specific model systems to understand where explicit polarization is important in describing membranes and membrane proteins. These studies sought to answer the …
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The relationship between teachers' pedagogical content knowledge about electrostatics and learners' performance
… pedagogical content knowledge (PCK) about electrostatics and learners' performance in the topic. Two in-service and two pre-service physical science teachers, together with their learners, agreed to participate in the study. The PCK of the teachers was viewed as two manifestations; the …
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The role of electrostatics in macromolecular associations: The cytochrome b(5)-cytochrome c complex
Determination of the degree of specificity in the recognition of electron transfer proteins is essential in order to gain further insights into electron transfer between biomolecules. Electrostatic interactions are generally implicated in these protein-protein interactions, including the …
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Electrostatics and packing in biomolecules : accounting for conformational change in protein folding and binding
The role of electrostatics and packing in protein folding and molecular association was assessed in different biomolecular systems. A continuum electrostatic model was applied to long-range electrostatic effects in the binding of human carbonic anhydrase II to a sulfonamide inhibitor. The effect of …
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Investigation of the electron transport and electrostatics of nanoscale strained Si/Si/Ge heterostructure MOSFETs
This thesis presents work aimed at investigating the possible benefit of strained-Si/SiGe heterostructure MOSFETs designed for nanoscale (sub-50-nm) gate lengths with the aid of device fabrication and electrical measurements combined with computer simulation. MOSFET devices fabricated on bulk-Si …
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A meshless, high-order integral equation method for smooth surfaces, with application to biomolecular electrostatics
… methods for efficient simulation of biomolecular electrostatics based on Poisson-Boltzmann equation. Current techniques using finite-difference solution of differential formulation have many drawbacks. We present an integral formulation that resolves these difficulties and enables an efficient …
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Plasma Assisted Cleaning by Electrostatics of Insulating Nanometer Scale Contamination from Materials Used in Integrated Circuit Manufacturing
Made available in DSpace on 2017-07-06T18:55:12Z (GMT). No. of bitstreams: 3 Lytle_Wayne_M_MS.pdf: 27922220 bytes, checksum: 67faae2239adf87cba4f0a7f443a8456 (MD5) Lytle_Wayne_M_MS_ABS.pdf: 35267 bytes, checksum: 25efd85c0e399395e1a5a857fbd3a791 (MD5) license.txt: 4813 bytes, checksum: …
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STUDIES OF THE ELECTROSTATIC PROPERTIES OF PEROXIREDOXINS
… largely on the protonated state of Cp, the electrostatics near this residue is particularly important. In this dissertation, molecular dynamics (MD) simulations were combined with macroscopic electrostatics with atomic detail (MEAD) model to study the electrostatics of two typical 2-Cys Prxs …
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Modeling Disorder in Proteins Yields Insights into the Evolution of Stability and Function
… of the unfolded state, in particular electrostatics. We are able to study the role of electrostatics in protein stability by using all-atom molecular dynamics (MD) and Monte-Carlo (MC) simulations. A global strategy emerges where proteins have improved their thermal stability using …
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Computational analysis, design, and experimental validation of antibody binding affinity improvements beyond in vivo maturation
… sucesss using predictions that emphasize electrostatics, as well as the need to address the over-prediction of large amino acids. New methods, taking advantage of the computed electrostatics of binding, yielded robust and significant improvements for both model and therapeutic antibodies.
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Computational approaches to fragment based screening
… for including polarization, anisotropic electrostatics and realistic repulsion potentials in docking. We have shown that polarization implemented as induced charges can offer in the region of a 10-15% improvement in native docking results, as judged by the percentage of poses within a …
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The effects of strain on carrier transport in thin and ultra-thin SOI MOSFETs
… compared to bulk and thick-body SOI devices. The electrostatics of a MOSFET limit how short of a gate length can be achieved before the gate loses control over the channel. In bulk-like devices, the device designer keeps the gate in control with gate oxide scaling and doping profile design. In …
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Deriving and numerically solving the weak form equation of a continuum field model for an electro-elastic-diffusive system
… diffusion of ions, and Maxwell’s equation of electrostatics. In this document, we derive the weak form for this amalgamated problem, consisting of elasticity, diffusion of ions at steady state, and electrostatics, using the technique of Galerkin formulation. We then implement the weak form for …
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Topics in Optimization and Sparse Linear Systems
… of scalar second order PDEs for Heat Transfer, Electrostatics, Electromagnetics, Ground Water Flow, and Diffusion (with or without reaction) when they are discretized using finite differences. They also arise in discrete problems like Network Flow Problems (Assignment, Maximum Flow, and Minimum …
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