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Showing 1 to 20 of 213 for “"force field"”.
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Fast Polarizable Force Field Computation in Biomolecular Simulations
Polarizable force fields are considered to be the single most significant development in the next-generation force fields used in biomolecular simulations. The self-consistent computation of induced atomic dipoles in a polarizable force field is expensive due to the cost of solving a large dense …
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Development of Kirkwood-Buff derived force field for phospholipids
Recently, we have developed an improved force field for the simulation of peptides and proteins. To develop accurate models for lipids, we present force field parameters for the study of 8 glycerophospho lipids in water. The force field parameters for the polar groups of lipids (head groups, …
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Generative morphologies of architectural organization in matter force field
… methods of architectural form finding in matter force fields that produce spatial subdivision and organizational variation. Unlike the style driven contemporary free-form architecture or decorative computational form making processes, this thesis is interested in inventing methods of informing …
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The Stability of Motion in a Periodic Cubic Force Field
Submitted by Megan Hayes (mohayes2@illinois.edu) on 2012-04-17T19:59:45Z No. of bitstreams: 1 1968_wagner.pdf: 5418197 bytes, checksum: 43e625c11867ae7b8501add8c113b8dc (MD5)
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Force Field Development With Gomc A Fast New Monte Carlo Molecular Simulation Code
… simulation in the Gibbs ensemble is presented. Force fields developed using the code are also presented. To fit the models a quantitative fitting process is outlined using a scoring function and heat maps. The presented n-6 force fields include force fields for noble gases and branched alkanes. …
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Developing force field parameters for water interacting with graphene and graphene-like materials
… materials at the atomic level requires accurate force field parameters to describe the water-surface interaction. We begin with benchmark quality first principles quantum Monte Carlo (QMC) calculations on the interaction energy between water and surface, which are used to validate random phase …
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Scope: A Protein Force Field With An Artificial Neural Network Approach to Protein Refinement
… disease to name a few. Current protein force fields such as those implemented in CHARMM, AMBER, NAMD, and Xplor-NIH have many individual force terms that include bonded and non-bonded energies. While deemed complete, the use of these traditional force fields in ab initio approaches to …
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Development of a universal m-6-8 united atom force field for molecular simulation
Includes bibliographical references (pages 105-113).
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Development of a ReaxFF force field for glyphosate and investigation of its abiotic degradation pathways
A ReaxFF force field has been developed for the widely used herbicide glyphosate (GLP), which degrades in the environment via C-P and C-N bond dissociation. Depending on the specific reaction pathway, toxic or non-toxic metabolites may form, however, the factors that influence the selection or …
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Development and application of the CL&Pol polarisable force field for ionic liquid-based electrolytes
… well described using classical, fixed-charge force fields (FFs), explicit inclusion of polarisation is essential for accurate description of IL dynamics. Consequently, the development and application of polarisable FFs for ILs is a necessary focus within IL research. The first aim of this work …
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The motion of a lunar satellite under the influence of the moons noncentral force field
… from pure Keplerian motion is the disturbing force due to the moon's noncentral gravitational field which, unlike the earth's field, is unsymmetrical and rotating. This thesis presents a first-order approximation to the motion of lunar satellites under the forces resulting from this field. The …
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Force Field Parameters and Atomistic Surface Models forHydroxyapatite and Analysis of Biomolecular Adsorption at Aqueous Interfaces
… biomolecules and hydroxyapatite (HAP). Available force fields require specific mixing rules to describe HAP interactions with biomolecules and lack validation of polarity, interfacial interactions, as well as surface chemistry. We present a new force field for HAP which is fully integrated into …
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Force field comparison through computational analysis of capsular polysaccharides of Streptococcus pneumoniae serotypes 19A and F
Modern Molecular Dynamics force fields, such as the CHARMM36 and GLYCAM06carbohydrate force fields, are parametrised to reproduce behaviours for specific molecules under specific conditions in order to be able to predict the behaviour of similar molecular systems, where there is often no …
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Development of a force field with condensed phase consistent charges for N,N' - dialkylimidazolium room temperature ionic liquids
Most force field models for Room temperature ionic liquids cannot properly elucidate statics and dynamics. It is in this context that we set to assess the most efficient way to model RTILs while maintaining the integrity of the liquids statics and dynamics. The development approach begins with the …
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Atomistic modeling and simulations of 2D materials : chemical vapor deposition, nanoporous defects, force-field development, wetting, and friction
Two-dimensional (2D) materials, such as, graphene, transition metal dichalcogenides (TMDs) (e.g., molybdenum disulfide (MoS₂)), and hexagonal boron nitride (hBN), have recently received considerable attention, due to their layer-number-dependent optoelectronic, mechanical, and barrier properties. …
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A study of the elongation of fibrils of the Alzheimer's amyloid beta protein with a coarse-grained force field
Alzheimer’s disease (AD) is a brain disorder named after the German psychiatrist Alois Alzheimer, who first described the disease in 1906. AD is a form of dementia, characterized by impairment of memory and other intellectual abilities, caused by the loss of neurons and synapses (the structures …
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