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 806 for “"Free Energy"”.
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Surface Free Energy Characterization of Powders
… the results were used to determine the surface free energy components using Van Oss-Chaudhury-Good (OCG) equation. It was found that the surface hydrophobicity of talc increases with decreasing particle size. At the same time, both the Lifshitz-van der Waals (gSLW) and the Lewis acid-base (gSAB) …
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Exploring Downhill Protein Folding Free Energy Landscapes
Downhill protein folding, i.e., folding with the free energy barrier comparable to the thermal energy kBT, is investigated by combining laser induced temperature-jump kinetics measurements and Langevin dynamics simulations. A kinetic and thermodynamic survey of multiple WW domain mutants is …
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Computing free energy hypersurfaces for anisotropic intermolecular associations
… have been previously used for calculating the free energy of conformation and chemical reactions amongst others. Here a generalized method is described that is able to produce free energies in multiple dimension, descriptively named the free energies from adaptive reaction coordinate forces …
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Accelerating vibrational free energy calculations for anharmonic crystals
… problems: representing the vibrational potential energy surface, fitting the free parameters of that representation using electronic structure theory, and using the fitted representation to calculate the vibrational wavefunctions and the vibrational free energy. A number of developments to the …
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On free energy calculations using fluctuation theorems of work
… Ältere stochastische Methoden wie R. Zwanzig's Free Energy Perturbation und Ch. Bennett's Acceptance Ratio Methode wurden jüngst unter Ausnutzung der Jarzynski Gleichung und des Crooks'schen Fluktuationstheoremes verallgemeinert und verknüpfen derart die Verteilung der in einem …
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Free energy relationships in sodium halide-alcohol-water mixtures
<p>The variation of the logarithm of the activity coefficient of the four alcohols, ethylene glycol, methanol, ethanol, and l-propanol, on the addition of three salts, sodium chloride, sodium bromide, and sodium iodide, has been measured. The data were fit to an empirical equation of the form: (∂ …
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FEARCF: Graph-based software library for multidimensional free energy simulations
This thesis presents the efforts to adapt the Free Energy from Adaptive Reaction Coordinate Forces (FEARCF) method into the form of a software library, enabling it to be interfaced with other molecular dynamics (MD) software packages. There exist many methods to calculate the free energy of …
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Free energy calculations of protein-ligand complexes with computational molecular dynamics
Die präzise Berechnung der freien Bindungsenergien von Protein-Ligand Komplexen ist ein Fachbereich, an dem starkes wissenschaftliches Interesse besteht. Die Präzision solcher Berechnungen der freien Energie für große Systeme, wie z.B. Proteine, mittels Molekulardynamik Simulationen mit atomarer …
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Viscoelastic Fluid Flow Past a Submerged Spheroidal Body (Birefringence, Free Energy)
… the effects of the (a) body shape, (b) free stream conditions, and (c) fluid elasticity on the local velocity and stress fields. The results of this study indicate that while a submerged spheroid gave rise to strong and highly localized stress fields, an immersed sphere created a stress …
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Optimization of electrostatic binding free energy : application to barnase and barstar
Thesis (Ph.D.)--Massachusetts Institute of Technology, Dept. of Physics, 1999.
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Correlation Between Computed Equilibrium Secondary Structure Free Energy and siRNA Efficiency
… mRNA) and ΔG<sub>ms</sub>, the combined free energy cost of unraveling the siRNA and creating the break in the mRNA secondary structure at the complementary target strand region. At the same time, the free energy change ΔG<sub>total</sub> of the entire process mRNA + siRNA → (mRNA – …
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Numerical Methods for Computing the Free Energy of Coarse-Grained Molecular Systems
… algorithms that accurately compute the solvation free energy by using goal-oriented mesh refinement. Results indicating the benefits of goal-oriented refinement are presented.
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Extracting Equilibrium From Nonequilibrium: Free Energy Calculation From Steered Molecular Dynamics Simulations
This thesis explores the issue of calculating potentials of mean force (an equilibrium property) from steered molecular dynamics simulations (a nonequilibrium process). Recently discovered Jarzynski's equality provides the theoretical basis. Derivations of Jarzynski's equality are reviewed and …
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Extracting Equilibrium From Nonequilibrium: Free Energy Calculation From Steered Molecular Dynamics Simulations
The machinery of life is composed of molecules such as DNA and proteins. Technology has brought us today to the stage where one can investigate biomolecules at the single-molecule level. Atomistic simulations and experimental techniques such as atomic force microscopy and optical tweezer have …
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Predicting adsorption isotherms in natural water using polyparameter linear free energy relationships
… to predict these data. Polyparameter linear free energy relationships (pp-LFER) for trace contaminants adsorbed on activated carbon from organic-free water have been well developed, and this research was carried out to extend the method to predict the adsorption capacity of activated carbon …
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Mean-Field Free-Energy Lattice Boltzmann Method for Liquid-Vapor Interfacial Flows
… liquid-vapor interfacial flows using mean-field free-energy theory. This new pressure equation is shown to be the general form of the classical van der Waals" square-gradient theory. The new equation is implemented in two-dimensional (2D) D2Q7, D2Q9, and three-dimensional (3D) D3Q19 lattice …
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Mechanical and surface free energy characterization of asphalt concrete for moisture damage detection
… T-283 and dynamic modulus tests. The surface free energy (SFE), direct adhesion test (DAT) and blister test (BT) represent the component-level types. Samples for the mixture-level tests were prepared at different aging and conditioning durations. Aging durations include one hour and four hours …
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Molecular mechanism, binding free energy, and sequence selectivity of intercalation of doxorubicin and DNA
… is adapted to quantify and partition the binding free energy (BFE) into its thermodynamic components, for a variety of different solution conditions and different DNA sequences. Our results show that the compulsory DNA conformational changes to form the intercalation cavity, the loss of …
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Development of Free Energy Calculation Methods for the Study of Monosaccharides Conformation in Computer Simulations
… means. This aspect explains the interest in free energy calculations, and methods exist, such as umbrella sampling or metadynamics, that allow to accelerate the sampling of different conformations by adding bias forces. In general, accelerated sampling methods are based on the choice of …
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