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 41 for “"Molecular model"”.
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Chondrocytes in agarose culture : development of a mechanically funcional matrix, biosynthetic response to compression and molecular model of the modulus
Thesis (Ph. D.)--Massachusetts Institute of Technology, Whitaker College of Health Sciences and Technology, 1992.
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Inverse Monte Carlo simulation of biomolecular conformation and coarse-grained molecular modeling of chondroitin sulfate conformation, titration, and osmotic pressure
… rather to an ensemble of conformations. Given a molecular model and experimental data, the goal of the structure determination problem is to solve for an ensemble of conformations that is consistent with the data. Traditional computational procedures such as simulated annealing, however, are not …
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The Role of the Propeptide and its Residues in Activation and Secretion of Elastase, an M4 Metalloprotease Secreted by Pseudomonas aeruginosa
… domain. The propeptide functions as an intramolecular chaperone that is required for the folding and secretion of elastase, but ultimately is proteolytically removed and degraded. Previous research has identified the conserved residues in the propeptide of elastase as compared to other M4 …
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Representing liquid-vapor equilibria of Ternary systems using neural networks
… Monte Carlo simulations, using the TraPPE-EH molecular model. Our investigation uses the mixture of carbon dioxide, methane, and ethane as a validation example, for which experimental data exist. Analysis of the error in a neural-network-generated liquid-vapor coexistence curve shows that the …
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Electronic Structure of Three Center Two Electron Bonds in Boron Rich Materials: A Study of Molecules, Crystals, and Amorphous Solids using the ab initio Orthogonalized Linear Combination of Atomic Orbitals Method
… number of electrons to populate all the molecular orbitals that would nominally be required for molecular cohesion. To overcome that electron deficiency, the icosahedral boron units tend to form interesting bonding structures with their neighbors in solids, and/or for molecular boron the …
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Theory of nucleation of water properties of some clathrate like cluster structures
… with experiment in the case of water vapor. A molecular model for the pre-nucleation water clusters is proposed with a view toward resolving some of these difficulties. As a first step, the Properties of a few specific cluster configurations have been examined. Clathrate-like structures …
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High Dimensional Non-Linear Optimization of Molecular Models
Molecular models allow computer simulations to predict the microscopic properties of macroscopic systems. Molecular modeling can also provide a fully understood test system for the application of theoretical methods. The power of a model lies in the accuracy of the parameter values which govern its …
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Systematic coarse-graining of ionic liquid
… for computationally efficient and accurate molecular simulation of imidazolium-based ionic liquids (ILs). To obtain CGFF parameters, we employ a systematic coarse-graining approach based on the relative entropy (RE) method to reproduce not only the structure but also the thermodynamic …
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The Creation of Algorithms Designed for Analyzing Periodic Surfaces of Crystals and Mineralogically Important Sites in Molecular Models of Crystals: Understanding the Electron Density Function Through Visual Examinations of the Curvature and Shape of the Equi-Value Laplacian Surfaces
… "fit" to a sphere determines the accuracy of the model in this special case and gives some insight into the limitations of this method. The Chicken Wire method was developed to model those surfaces for which the Sphere Projection method was ineffective. The effectiveness of the Chicken Wire method …
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Conformational and Orientational Dynamics of Semi-Rigid Macromolecules in Shear Flow
… were explained in terms of a ""zipping up"" molecular model based on flow enhanced hydrophobic interactions similar to that observed in gel-forming flexible polymers. (Abstract shortened by UMI.)."
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Effects of solvents on thermotropic liquid crystalline copolyesters
… a heterogeneous structure. An oversimplified molecular model has been proposed based on these results where at low PHB levels a PET rich phase is the continuous phase and at higher PHB levels (≥60 mole%PHB) a PHB rich phase is the continuous phase. SEM results on pressed, quenched, annealed …
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Vibrational dynamics in water from the molecule's perspective
… intricate network of hydrogen bonds that connect molecular participants. The structures and energetics of the network can explain the physical properties of the substance on macroscopic length scales, but the events that initiate many chemical reactions in water occur on the time scales of …
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Determination of cell fate selection during phage lambda Infection
… while others survive as lysogens. A quantitative molecular model of lambda infection supports the hypothesis that spontaneous differences in the timing of individual molecular events during lambda infection leads to variation in the selection of cell fates. Building from this analysis, the lambda …
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Integrating polarisation effects into non-polarisable models to better model the self-assembly of mesoporous silica nanomaterials
… understanding of the processes involved at the molecular level. Unfortunately, many of these models are either too generic or specialised for general use and neglect phenomena that play an important role in the synthesis process, such as polarisation.;For this reason, this thesis had two main …
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The molecular bases of tryptophan replacement effects in RecA: A biochemical and biophysical characterization of single- and null- tryptophan mutant Escherichia coli RecA proteins
… structural information characterizing the molecular interactions required for DNA binding, pairing, and resolution remain conspiciously unresolved. A detailed molecular model for RecA-mediated strand exchange will provide greater insight into the universal mechanisms of strand exchange and …
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Dissecting the Architectural Properties of Chromatin and the Influence of the H1 Linker Histone on Chromatin Regulation
… I used an existing coarse-grained chromatin model from the Collepardo Lab to study the binding of the H1 linker histone to chromatin and delve into the intrinsic properties of chromatin that regulate its architecture. The primary aim is to decipher the factors modulating chromatin …
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Organization and regulation of outer kinetochore assembly
… and spindle microtubules. Defining the molecular architecture of the core kinetochore components is critical for understanding the mechanisms by which the kinetochore directs chromosome segregation. The KNL1/Mis12 complex/Ndc80 complex (KMN) network acts as the primary …
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Computer simulation of confined and flexoelectric liquid crystalline systems.
… liquid crystal systems have been studied using molecular computer simulations. The aim of this work was to provide a molecular model of a bistable display cell in which switching is induced through the application of directional electric field pulses. In the first part of this Thesis, the study …
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Understanding ligand binding, selectivity and functions on the G protein-coupled receptors: A molecular modeling approach
<p>The assessment of target protein molecular structure provides a distinct advantage in the rational drug design process. The increasing number of available G protein-coupled receptor crystal structures has enabled utilization of a varied number of computational approaches for understanding the …
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Fluorescence labeling and computational analysis of the strut of myosin's 50 kDa cleft.
… flexibility was present throughout the molecular model. The constrained opening versus closing of the 50 kDa cleft appeared to induce opposite directions of movement in the lever arm. A sequence called the "strut" which traverses the 50 kDa cleft and may play an important role in …
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