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.
Results
Showing 1 to 18 of 18 for “"molecular surface"”.
-
Geometric techniques for molecular shape analysis
… for their biological functions. The idea of molecular shape and shape complementarity play crucial roles in protein folding, conformational stability, molecular solubility, crystal packing, and docking. Various models based on a union of balls representation have been suggested for …
-
Molecule surface triangulation from alpha shapes
… reactivity can often be cast as questions of molecular geometry. Common geometric models for proteins and other molecules are the space filling diagram, the solvent accessible surface and the molecular surface. In this thesis we present a new approach to triangulating the surface of a molecule …
-
Improved Constrained Global Optimization for Estimating Molecular Structure From Atomic Distances
<p>Determination of molecular structure is commonly posed as a nonlinear optimization problem. The objective functions rely on a vast amount of structural data. As a result, the objective functions are most often nonconvex, nonsmooth, and possess many local minima. Furthermore, introduction of …
-
Reactive uptake of O₃ and N₂O₅ on organic mixtures and inorganic solutions coated with organic monolayers
… functional groups, solubilities, chain lengths, surface pressures, and molecular surface areas. Reactive uptake of N₂0₅ on aqueous sulfuric acid solutions was found to correlate most strongly with the molecular surface area or packing density of the monolayer. These results provide a good …
-
Graphene/Oxide Interactions with Polymer Networks Modeled Using Molecular Dynamics
… with most polymeric networks. This work used Molecular Dynamics (MD) simulations to demonstrate dispersion of graphene platelets within PMCs is inhibited by molecular surface charge potentials. Further simulations were conducted to demonstrate functionalized forms of graphene, specifically …
-
Measurement of forces between and within bilayers of neutral phospholipids
… made up of alternating layers of water and bimolecular lipid leaflets. Three complementary methods, osmotic, mechanical, and vapour pressures, were used to measure the work of removing water from lamellar phases composed of frozen dipalmitoylphosphatidylcholine ( DPPC ), melted DPPC, egg …
-
A new computationally facile approximation of electrostatic potential suitable for macromolecules
… numerical approaches on a large test set of biomolecular structures shows that the proposed method is considerably less expensive computationally, yet accurate enough to be considered as a possible alternative. The utility of the approach is demonstrated by computing and analyzing the …
-
Electronic structure and transport in molecular and nanoscale electronics
… structure and phase-coherent transport in molecular and nanoscale electronics, where both quantum mechanical nature of electrons and dimensionality of systems play the critical roles in their electronic, magnetic and optical properties. Our first approach is based on Green's function method …
-
Predicting Phase Equilibria Using COSMO-Based Thermodynamic Models and the VT-2004 Sigma-Profile
… profile, or the probability distribution of a molecular surface segment having a specific charge density. Generating the sigma profiles represents the most time-consuming and computationally expensive aspect of using COSMO-based methods. A growing number of scientists and engineers are …
-
Structural studies of the YedU stress protein
… obtain a better understanding for the possible molecular function of the YedU stress protein, it was expressed, purified, and crystallized. The crystal structure of YedU was determined at 2.2 Å resolution in a multiple isomorphous replacement (MIR) experiment. \r\nYedU monomer has an …
-
Thermophoresis in Colloidal Suspensions
… of interfacial fluid properties at the colloidal surface. Chapter 4 presents steady-state measurements of functionalised colloids in a temperature gradient, showing how the addition of molecular surface groups increases the experimental complexity of thermophoretic motion. The relaxation process …
-
Novel hydrogel polymers
… equilibrium water content (EWC) , mechanical and surface properties of the hydrogels. The sequence distribution was found to be dependant on the structure and reactivity of the monomers. The EWC was found to be dependant on the water structuring groups present in the hydrogel, although the water …
-
Computer simulation of titration behavior in proteins
… techniques, results of contact mapping and molecular surface area and volume calculations aid in the understanding of the differing properties of these systems. Several modeled mutant structures of each antibody and lysozyme are also examined. Each of these is predicted to associate less …
-
Improving of the accuracy and efficiency of implicit solvent models in Biomolecular Modeling
Biomolecular Modeling is playing an important role in many practical applications such as biotechnology and structure-based drug design. One of the essential requirements of Biomolecular modeling is an accurate description of the solvent (water). The challenge is to make this description …
-
Electrochemical CO2 reduction on Cucurbit[n]uril modified Gold
… more broadly. In this thesis, gold surfaces were functionalised with cucurbit[n]uril (CB[n]) macrocycles to form a hybrid organic-inorganic model system capable of influencing the local chemical environment of gold as a heterogeneous CO2 reduction electrocatalyst. This supramolecular …
-
PROTEIN SURFACE SIMILARITIES EVALUATION FOR FUNCTIONAL ANNOTATION STUDIES
… Recently attention has been focused on molecular surfaces since they do not depend on the three-dimensional structure and allow similarities to be identified which other methods can’t identify. Furthermore, molecular surfaces are the interface of interaction between molecules, and their …
-
Delaunay-Laguerre Geometry For Macromolecular Modeling And Implicit Solvation
… and implement algorithms for the calculation of molecular volume, atomic solvent accessible surface areas, their gradients and discontinuities. This is used for a detailed analysis of parameters obtained by the implicit solvation method, Semi-Explicit Assembly (SEA). We introduce the concept of …