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 121 for “"energy calculations"”.
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Solvation Energy Calculations of Homologous Trimethylammoniocarboxylates
… energies were determined from both the gas phase energy and free energy of solution. Conformational analysis was performed on each molecule to locate the lowest energy structures and determine the Boltzmann population of each conformation for each molecule. The final solvation energies for each …
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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
… 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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Effects of missing data on zonal kinetic energy calculations,
Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Meteorology, 1971.
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Momentum and zonal kinetic energy calculations for the Southern Hemisphere.
Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Meteorology, 1973.
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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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A comparative study between the cubic spline and b-spline interpolation methods in free energy calculations
… essential in computational science, as analytic calculations for large datasets are impractical. Using numerical methods, one can approximate the problem to solve it with basic arithmetic operations. Interpolation is a commonly-used method, inter alia, constructing the value of new data points …
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Toward accurate free energy calculations in biomolecular simulation: advances in Markov model reweighting and expanded ensemble method
… enhanced sampling methods for reliable free energy landscapes. In Chapter 2, we present the Bayesian Inference of Conformational Populations (BICePs) framework to reweight Markov state models constructed from extensive MD trajectories against nuclear magnetic resonance (NMR) measurements. …
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Simulations of carbohydrate conformational dynamics and thermodynamics
In this thesis, free energy calculations are employed to establish the conformation freedom of selected carbohydrates. The focus is on the biologically important (1-4)-linked glucans, although the α(1-1) α and α(1-6) linkages are also investigated. Two principal types of potential of mean force …
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Accelerated simulations and computer-aided drug design of membrane proteins
… unconstrained enhanced sampling and free energy calculations. GaMD has been successfully applied to study physical pathways and mechanisms of protein folding and ligand binding of important membrane proteins. Based on the principles of GaMD, Ligand GaMD (LiGaMD) and Peptide GaMD (Pep-GaMD) …
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Computational Studies on Nucleic Acid-Ion Interactions in Droplets and Bulk Solution
… on DNA complexes. In the bulk solution, free energy calculations examine the binding of individual sodium and potassium ions to guanine quadruplexes; the thesis reports the values of the Gibbs free energy and the binding constants of each cation. Additionally, the free energy calculations …
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Monte Carlo Simulation Methods for Studying the Thermodynamics of Ligand Binding & Transfer Processes in Biomolecules
… important for the understanding of bioenergetic energy transduction. The results of this thesis are presented in five articles that are published in peer reviewed scientific journals. Manuscript A presents the Monte Carlo simulation software GMCT which was largely developed in this thesis. The …
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Evaluating Free Energies in Different Scale Systems: Chemical Reactions and Nanopatterns.
… can be obtained from the knowledge of the free energy of such system and its derivatives. Thus, a study of different methods to evaluate free energies is of considerable importance for physical, chemical and biological systems. However, free energy calculations are not straightforward in …
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Energetics of neutral interstitials in germanium
… (DMC) method. Taking care to minimize errors, calculations are performed for 216 atom systems. Formation energies for hexagonal, tetragonal, and split/dumbbell structures are found to be 5.3 eV, 6.1 eV, and 4.7 eV, respectively; a significant increase over predictions from Density Functional …
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In search of Mg battery cathode materials - a migration energy high-throughput screening machinery
… of developing a high-throughput migration energy calculation machinery and applying it in search for Mg battery cathode materials. We discuss the key challenge of developing functional Mg battery cathode, and propose to use NEB algorithm in high-throughput calculations to screen for …
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Calculated cohesive energy of the ordered copper-gold alloy Cu Au I
… With the advent of digital computers, direct calculations of electronic wave functions, with the atoms in their correct positions, have become practical, and it is possible to study the highly ordered alloy as the first step from a completely ordered pure metal toward disorder.</p> <p>The …
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Computational Investigations of Cellular Functions: Three Cases on Membrane Morphogenesis, Organization and Assembly of a Multi-Protein Complex, and the Molecular Origin of Muscle Elasticity
… dynamics, steered molecular dynamics, and free-energy calculations, the mechanical properties of a six-Ig domain of titin (I65-I70), for which a crystallographic structure is available, were investigated. The results reveal a soft tertiary structure elasticity. A remarkably accurate statistical …
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Wavelets and wavelet optimized-finite differences for electronic structure calculations
To perform electronic structure calculations on inhomogenous systems, it is desirable to use methods which adapt to the problem by using a spatially-varying level of resolution. A wavelet basis can efficiently represent a function which is rapidly varying in certain regions of space. …
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Scalability of carbon-neutral cooling system
… cycle. The results of the theoretical energy calculations, based on the annual cooling needs and energy consumption of MIT in the 2017 fiscal year, determined that there is not enough excess hot water supplied by the natural gas utilized by the power plant on campus in order to fully …
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