Log in

Relevant bibliographies by topics / Molecular Computation / Dissertations / Theses

To see the other types of publications on this topic, follow the link: Molecular Computation.

Dissertations / Theses on the topic 'Molecular Computation'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 dissertations / theses for your research on the topic 'Molecular Computation.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse dissertations / theses on a wide variety of disciplines and organise your bibliography correctly.

1

Rohlfshagen, Philipp. "Molecular Algorithms for Evolutionary Computation." Thesis, University of Birmingham, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.522032.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Deng, Wei-Qiao Kuppermann Aron. "Computation aided design in molecular nanotechnology /." Diss., Pasadena, Calif. : California Institute of Technology, 2004. http://resolver.caltech.edu/CaltechETD:etd-05282004-161503.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Rachinger, Christoph. "Scalable Computation of Long-Range Potentialsfor Molecular Dynamics." Thesis, KTH, Numerisk analys, NA, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-124321.

Full text

Abstract:

To calculate long-range potentials in a molecular dynamics simulation, a naive approach using direct particle interactions needs a computational work of order O(N2). This is infeasible for larger simulations. In order to reduce this complexity and thus allow to increase the size of the simulation, several algorithms have been proposed in the last decades. This thesis first gives an overview over these algorithms and examines the advantages and disadvantages of these methods with respect to high performance computing, i.e., how well they are suited for a good scalability on a many-processor sys

APA, Harvard, Vancouver, ISO, and other styles

4

Drexler, K. Eric. "Molecular machinery and manufacturing with applications to computation." Thesis, Massachusetts Institute of Technology, 1991. http://hdl.handle.net/1721.1/27999.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

McClean, Jarrod Ryan. "Algorithms Bridging Quantum Computation and Chemistry." Thesis, Harvard University, 2015. http://nrs.harvard.edu/urn-3:HUL.InstRepos:17467376.

Full text

Abstract:

The design of new materials and chemicals derived entirely from computation has long been a goal of computational chemistry, and the governing equation whose solution would permit this dream is known. Unfortunately, the exact solution to this equation has been far too expensive and clever approximations fail in critical situations. Quantum computers offer a novel solution to this problem. In this work, we develop not only new algorithms to use quantum computers to study hard problems in chemistry, but also explore how such algorithms can help us to better understand and improve our tradition

APA, Harvard, Vancouver, ISO, and other styles

6

Temelso, Berhane. "Computation of Molecular Properties at the Ab Initio Limit." Diss., Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/14638.

Full text

Abstract:

The accuracy of a quantum chemical calculation inherently depends on the ability to account for the completeness of the one- and n-particle spaces. The size of the basis set used can be systematically increased until it reaches the complete one-particle basis set limit (CBS) while the n-particle space approaches its exact full conﬁguration interaction (FCI) limit by following a hierarchy of electron correlation methods developed over the last seventy years. If extremely high accuracy is desired, properly correcting for very small effects such as those resulting the Born-Oppenheimer approximati

APA, Harvard, Vancouver, ISO, and other styles

7

Chandramoorthy, Nisha. "Molecular dynamics-based approaches for mesoscale lubrication." Thesis, Massachusetts Institute of Technology, 2016. http://hdl.handle.net/1721.1/107059.

Full text

Abstract:

Thesis: S.M., Massachusetts Institute of Technology, Computation for Design and Optimization Program, 2016.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (pages 101-109).<br>Classical lubrication theory is unable to describe nanoscale flows due to the failure of two of its constitutive components: a) the Newtonian stress-strain rate relationship and b) the no-slip boundary condition. In this thesis, we present a methodology for deriving a modified Reynolds equation (referred to as the Molecular Dynamics-based Equation for Lubrication, or the MODEL) which overc

APA, Harvard, Vancouver, ISO, and other styles

8

Mommers, Cornelis Johannes Gerardus. "Universal Quantum Computation Using Discrete Holonomies." Thesis, Uppsala universitet, Materialteori, 2021. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-444209.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Harris, Michael James. "Biased sampling methods for free energy computation with molecular dynamics simulations." abstract and full text PDF (free order & download UNR users only), 2008. http://0-gateway.proquest.com.innopac.library.unr.edu/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:1453582.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Rival, Olivier. "Organic materials for quantum computation." Thesis, University of Oxford, 2009. http://ora.ox.ac.uk/objects/uuid:3674b9ce-c284-47b5-ab0d-76d094c849f0.

Full text

Abstract:

Quantum mechanics has a long history of helping computer science. For a long time, it provided help only at the hardware level by giving a better understanding of the properties of matter and thus allowing the design of ever smaller and ever more efficient components. For the last few decades, much research has been dedicated to finding whether one can change computer science even more radically by using the principles of quantum mechanics at both the hardware and algorithm levels. This field of research called Quantum Information Processing (QIP) has rapidly seen interesting theoretical devel

APA, Harvard, Vancouver, ISO, and other styles

11

Gossett, John Jared. "Analysis of macromolecular structure through experiment and computation." Diss., Georgia Institute of Technology, 2013. http://hdl.handle.net/1853/51925.

Full text

Abstract:

This thesis covers a wide variety of projects within the domain of computational structural biology. Structural biology is concerned with the molecular structure of proteins and nucleic acids, and the relationship between structure and biological function. We used molecular modeling and simulation, a purely computational approach, to study DNA-linked molecular nanowires. We developed a computational tool that allows potential designs to be screened for viability, and then we used molecular dynamics (MD) simulations to test their stability. As an example of using molecular modeling to create ex

APA, Harvard, Vancouver, ISO, and other styles

12

Adriaanse, Christopher John. "Computation of adiabatic and vertical ionisation energies of aqueous anions using ab initio molecular dynamics." Thesis, University of Cambridge, 2011. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.609155.

Full text

APA, Harvard, Vancouver, ISO, and other styles

13

Benítez, César Manuel Vargas. "Contributions to the study of the protein folding problem using bioinspired computation and molecular dynamics." Universidade Tecnológica Federal do Paraná, 2015. http://repositorio.utfpr.edu.br/jspui/handle/1/1211.

Full text

Abstract:

O Problema de Dobramento de Proteínas (PDP) é considerado um dos desafios abertos mais importantes da Biologia e Bioinformática. Nesta tese, uma nova abordagem para simular os pathways de dobramento de proteínas é proposta onde, ao invés de utilizar a estrutura tridimensional da proteína, os estados de dobramento são representados por Mapas de Contatos (MC). Autômatos Celulares bidimensionais (2D-CA) são utilizados para simular o processo de dobramento, onde cada configuração representa um estado de dobramento e é obtida em relação ao seu estado predecessor e uma regra de transição. Determinar

APA, Harvard, Vancouver, ISO, and other styles

14

Zamanakos, Georgios Goddard William A. "A fast and accurate analytical method for the computation of solvent effects in molecular simulations /." Diss., Pasadena, Calif. : California Institute of Technology, 2002. http://resolver.caltech.edu/CaltechETD:etd-04062005-082441.

Full text

APA, Harvard, Vancouver, ISO, and other styles

15

Zhang, Jinmei. "Accurate Calculations of Molecular Properties with Explicitly Correlated Methods." Diss., Virginia Tech, 2014. http://hdl.handle.net/10919/50144.

Full text

Abstract:

Conventional correlation methods suffer from the slow convergence of electron correlation energies with respect to the size of orbital expansions. This problem is due to the fact that orbital products alone cannot describe the behavior of the exact wave function at short inter-electronic distances. Explicitly correlated methods overcome this basis set problem by including the inter-electronic distances (rij) explicitly in wave function expansions. Here, the origin of the basis set problem of conventional wave function methods is reviewed, and a short history of explicitly correlated methods is

APA, Harvard, Vancouver, ISO, and other styles

16

Penchovsky, Robert D. "An integrated DNA selection in micro-flow reactors as an approach for molecular computation and diagnostics." [S.l. : s.n.], 2003. http://deposit.ddb.de/cgi-bin/dokserv?idn=96717855X.

Full text

APA, Harvard, Vancouver, ISO, and other styles

17

Hussain, Abid [Verfasser], and Nils [Akademischer Betreuer] Huse. "Theory and computation of time-resolved spectroscopies for molecular systems in complex environments / Abid Hussain ; Betreuer: Nils Huse." Hamburg : Staats- und Universitätsbibliothek Hamburg, 2017. http://d-nb.info/1137323701/34.

Full text

APA, Harvard, Vancouver, ISO, and other styles

18

Tschammer, Nuska. "HELICAL PACKING REGULATES STRUCTURAL TRANSITIONS IN BAX." Doctoral diss., University of Central Florida, 2007. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/3231.

Full text

Abstract:

Apoptosis is essential for development and the maintenance of cellular homeostasis and is frequently dysregulated in disease states. Proteins of the BCL-2 family are key modulators of this process and are thus ideal therapeutic targets. In response to diverse apoptotic stimuli, the pro-apoptotic member of BCL-2 family, BAX, redistributes from the cytosol to the mitochondria or endoplasmic reticulum and primes cells for death. The structural changes that enable this lethal protein to transition from a cytosolic form to a membrane-bound form remain poorly understood. Elucidating this process is

APA, Harvard, Vancouver, ISO, and other styles

19

Mitlin, Sergey. "Studies of Interaction of Small Molecules with Water Condensed Media." Thesis, University of Waterloo, 2006. http://hdl.handle.net/10012/1273.

Full text

Abstract:

STUDIES OF INTERACTION OF SMALL MOLECULES WITH WATER CONDENSED MEDIA<br /><br /> The present work reports experimental and theoretical studies of the intermolecular interactions in condensed water media. The chemical objects comprise pristine ice and polar organic substances: acetone, acetaldehyde, methanol and chloroform and bi-component water-organic deposits. The experimental part of the studies includes the Fourier Transform Infrared Reflection Absorption spectral (FTIR RAS) examination of the processes of film growth by vapor deposition on cold metal substrate and subsequent anneal

APA, Harvard, Vancouver, ISO, and other styles

20

Belisario-Lara, Daniel E. "Pyrolysis of Jet Propellants and Oxidation of Polycyclic Aromatic Radicals with Molecular Oxygen: Theoretical Study of Potential Energy Surfaces, Mechanisms, and Kinetics." FIU Digital Commons, 2018. https://digitalcommons.fiu.edu/etd/3819.

Full text

Abstract:

Two reaction classes have been studied computationally including the pyrolysis of various components of airplane fuels, such as decane, dodecane, butylbenzene isomers, and JP-10 (exo-tetrahydrodicyclopentadiene), and oxidation of a group of molecules belonging to the class of Polycyclic Aromatic Hydrocarbons (PAHs). Investigation of both reaction classes have been performed using ab initio quantum chemistry methods with the Gaussian 09 and MOLPRO programs at various levels of theory. Initially, Potential Energy Surfaces (PES) were generated at the G3(MP2,CC)/B3LYP/6-311G** level of theory for

APA, Harvard, Vancouver, ISO, and other styles

21

Tsoneva, Yana. "L'organisation moléculaire de l'eau liquide à l'interface avec des fluides apolaires." Thesis, Montpellier, Ecole nationale supérieure de chimie, 2016. http://www.theses.fr/2016ENCM0007/document.

Full text

Abstract:

La Structuration des molécules d’eau à l’interface eau/vapeur d’eau fait l’objet de l’intérêt scientifique depuis des années. La plupart des études sont focalisées sur le bulk d’eau mais des études plus détaillées sur l’eau de surface sont nécessaires. De plus, les interfaces avec les alcanes sont intéressantes d’un point de vue biologique et industriel. Puisque pour des applications biologiques et industrielles les interfaces eau/air et eau/huile possèdent des médiateurs amphiphiles, l’influence d’une monocouche de tensioactif sur la structuration de la surface de l’eau mérite aussi une atten

APA, Harvard, Vancouver, ISO, and other styles

22

Sirota, Leite Fernanda. "Role of the amino acid sequences in domain swapping of the B1 domain of protein G by computation analysis." Doctoral thesis, Universite Libre de Bruxelles, 2007. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/210657.

Full text

Abstract:

Domain swapping is a wide spread phenomenon which involves the association between two or more protein subunits such that intra-molecular interactions between domains in each subunit are replaced by equivalent inter-molecular interactions between the same domains in different subunits. This thesis is devoted to the analysis of the factors that drive proteins to undergo such association modes. The specific system analyzed is the monomer to swapped dimer formation of the B1 domain of the immunoglobulin G binding protein (GB1). The formation of this dimer was shown to be fostered by 4 amino acid

APA, Harvard, Vancouver, ISO, and other styles

23

Converse, Paul E. "The Population Ecology, Molecular Ecology, and Phylogeography of the Diamondback Terrapin (Malaclemys terrapin)." Ohio University / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1470399169.

Full text

APA, Harvard, Vancouver, ISO, and other styles

24

Attah, Isaac Kwame. "BINDING ENERGIES AND SOLVATION OF ORGANIC MOLECULAR IONS, REACTIONS OF TRANSITION METAL IONS WITH, AND PLASMA DISCHARGE IONIZATION OF MOLECULAR CLUSTERS." VCU Scholars Compass, 2013. http://scholarscompass.vcu.edu/etd/525.

Full text

Abstract:

In this dissertation, different approaches have been employed to address the quest of understanding the formation and growth mechanisms of carbon-containing molecular ions with relevance to astrochemistry. Ion mobility mass spectrometry and DFT computations were used to investigate how a second nitrogen in the pyrimidine ring will affect the formation of a covalent bond between the benzene radical cation and the neutral pyrimidine molecule, after it was shown that a stable covalent adduct can be formed between benzene radical cation and the neutral pyridine. Evidence for the formation of a mor

APA, Harvard, Vancouver, ISO, and other styles

25

Wang, Pei. "High throughput modelling of chiral carbon nanothread bundles." Thesis, Queensland University of Technology, 2020. https://eprints.qut.edu.au/180755/1/Pei_Wang_Thesis.pdf.

Full text

Abstract:

This thesis examines the torsional behaviour of chiral carbon nano-fibres and their bundle structures. The evidence from high throughput modelling shows that the torsional mechanics of chiral carbon fibres depend on both loading direction and the extensional pre-strain, and the torsional behaviour of their bundle structures can be modified by adjusting the ratio of enantiomers. The study provides a useful reference for the materials' application in electromechanical systems and energy storage field.

APA, Harvard, Vancouver, ISO, and other styles

26

Vendrusculo, Bruno de Oliveira. "Estudo por dinâmica molecular da transição de fase estrutural de nanotubos de carbono por indução de pressão: um método ab initio." Universidade Federal de Santa Maria, 2012. http://repositorio.ufsm.br/handle/1/9232.

Full text

Abstract:

Conselho Nacional de Desenvolvimento Científico e Tecnológico<br>This work aims to study the computational training of new phases of materials based on carbon nanotubes using as precursor materials. The procedure consists in simulate bundle formed by carbon nanotubes (NTC) (5, 5), (6, 6) and (7, 7) under hydrostatic pressure of 10, 15, 20, 25 and 30 GPa The present study was through the method of ab initio molecular dynamics, as implemented in the SIESTA code. The bundles of nanotubes were studied through a unit cell containing four nanotubes, using the periodic boundary conditions. As a resul

APA, Harvard, Vancouver, ISO, and other styles

27

Greenlee, Jordan Douglas. "Study of cation-dominated ionic-electronic materials and devices." Diss., Georgia Institute of Technology, 2014. http://hdl.handle.net/1853/53401.

Full text

Abstract:

The memristor is a two-terminal semiconductor device that is able to mimic the conductance response of synapses and can be utilized in next-generation computing platforms that will compute similarly to the mammalian brain. The initial memristor implementation is operated by the digital formation and dissolution of a highly conductive filament. However, an analog memristor is necessary to mimic analog synapses in the mammalian brain. To understand the mechanisms of operation and impact of different device designs, analog memristors were fabricated, modeled, and characterized. To realize analog

APA, Harvard, Vancouver, ISO, and other styles

28

Istrail, Sorin. "Computational molecular biology /." Amsterdam [u.a.] : Elsevier, 2003. http://www.loc.gov/catdir/toc/fy037/2003051360.html.

Full text

APA, Harvard, Vancouver, ISO, and other styles

29

Cunial, Fabio. "Analysis of the subsequence composition of biosequences." Diss., Georgia Institute of Technology, 2012. http://hdl.handle.net/1853/44716.

Full text

Abstract:

Measuring the amount of information and of shared information in biological strings, as well as relating information to structure, function and evolution, are fundamental computational problems in the post-genomic era. Classical analyses of the information content of biosequences are grounded in Shannon's statistical telecommunication theory, while the recent focus is on suitable specializations of the notions introduced by Kolmogorov, Chaitin and Solomonoff, based on data compression and compositional redundancy. Symmetrically, classical estimates of mutual information based on string editing

APA, Harvard, Vancouver, ISO, and other styles

30

Smith, Kellen. "Adiabatisk genväg till quditberäkning." Thesis, Uppsala universitet, Institutionen för fysik och astronomi, 2021. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-447704.

Full text

Abstract:

One of the major challenges hindering advancement of quantum computing is the sensitive nature of the physical systems used to build a quantum computer. One suggestion for improving reliability is a particular type of logic gates, based on Berry's geometric phase, showing improved robustness to external disturbance of the quantum system over the course of a calculation. Such logic gates have previously been shown for the smallest possible two-level qubits. Using the method of adiabatic shortcut we endevour to discover similarly realistic and robust logic gates for units of quantum information

APA, Harvard, Vancouver, ISO, and other styles

31

Fletcher, W. A. J. "Computational statistics in molecular phylogenetics." Thesis, University College London (University of London), 2011. http://discovery.ucl.ac.uk/1306705/.

Full text

Abstract:

Simulation remains a very important approach to testing the robustness and accuracy of phylogenetic inference methods. However, current simulation programs are limited, especially concerning realistic models for simulating insertions and deletions (indels). In this thesis I implement a new, portable and flexible application, named INDELible, which can be used to generate nucleotide, amino acid and codon sequence data by simulating indels (under several models of indel length distribution) as well as substitutions (under a rich repertoire of substitution models). In particular, I introduce a si

APA, Harvard, Vancouver, ISO, and other styles

32

Frazier, William. "Application of Symplectic Integration on a Dynamical System." Digital Commons @ East Tennessee State University, 2017. https://dc.etsu.edu/etd/3213.

Full text

Abstract:

Molecular Dynamics (MD) is the numerical simulation of a large system of interacting molecules, and one of the key components of a MD simulation is the numerical estimation of the solutions to a system of nonlinear differential equations. Such systems are very sensitive to discretization and round-off error, and correspondingly, standard techniques such as Runge-Kutta methods can lead to poor results. However, MD systems are conservative, which means that we can use Hamiltonian mechanics and symplectic transformations (also known as canonical transformations) in analyzing and approximating sol

APA, Harvard, Vancouver, ISO, and other styles

33

Vela, Llausí Sergi. "Computational Modeling of Molecular Magnetic Materials." Doctoral thesis, Universitat de Barcelona, 2014. http://hdl.handle.net/10803/285357.

Full text

Abstract:

Molecular materials have raised much interest in the last decades in the quest for new multifunctional devices. Among the multiple properties that those materials may present, one of the most typical is magnetism, which arises from the presence of unpaired electrons in the molecules that constitute the three-dimensional crystal. Magnetism has a macroscopic observable, the magnetic susceptibility (Ji), which is usually rationalized in terms of a set of JAB magnetic interactions between pairs of molecules. However, any experimental technique allows for such direct correspondence and, thus, the e

APA, Harvard, Vancouver, ISO, and other styles

34

Anandakrishnan, Ramamoorthi. "Speeding up electrostatic computations for molecular dynamics." Diss., Virginia Tech, 2011. http://hdl.handle.net/10919/40262.

Full text

Abstract:

Molecular dynamics (MD) simulations are routinely used to study the structure and function of biological molecules. However the accuracy and duration of these simulations are constrained by their computational costs, thus limiting the ability to accurately simulate systems of realistic sizes over biologically relevant time periods. The two most computationally demanding steps in these simulations are (1) determining the charge state of ionizable sites in biomolecules, which is a key input to the simulation, and (2) calculating long range electrostatic interactions during the simulation. Presen

APA, Harvard, Vancouver, ISO, and other styles

35

Wetzel, Thiele Lee. "Ab initio computational studies." Thesis, Georgia Institute of Technology, 1993. http://hdl.handle.net/1853/26023.

Full text

APA, Harvard, Vancouver, ISO, and other styles

36

Vialette, Stéphane. "Algorithmic Contributions to Computational Molecular Biology." Habilitation à diriger des recherches, Université Paris-Est, 2010. http://tel.archives-ouvertes.fr/tel-00862069.

Full text

APA, Harvard, Vancouver, ISO, and other styles

37

Tassell, M. J. "Computational investigations of molecular actinide chemistry." Thesis, University College London (University of London), 2013. http://discovery.ucl.ac.uk/1386659/.

Full text

Abstract:

This thesis is a computational study of the first members of the actinide series, thorium, protactinium, uranium, neptunium, plutonium, americium and curium. There are two general themes that occur throughout this thesis; the first is the electronic structures of the aforementioned actinides, and in particular what is the role of the 5f and 6d orbitals in the electronic structure of some early actinide complexes. The second is how covalent are the interactions between the early actinides and lighter members of the periodic table, in particular carbon, halogens and the chalcogens. The principal

APA, Harvard, Vancouver, ISO, and other styles

38

Sponseller, Daniel Ray. "Molecular Dynamics Study of Polymers and Atomic Clusters." Thesis, George Mason University, 2018. http://pqdtopen.proquest.com/#viewpdf?dispub=10685723.

Full text

Abstract:

<p> This dissertation contains investigations based on Molecular Dynamics (MD) of a variety of systems, from small atomic clusters to polymers in solution and in their condensed phases. The overall research is divided in three parts. First, I tested a new thermostat in the literature on the thermal equilibration of a small cluster of Lennard-Jones (LJ) atoms. The proposed thermostat is a Hamiltonian thermostat based on a logarithmic oscillator with the outstanding property that the mean value of its kinetic energy is constant independent of the mass and energy. I inspected several weak-couplin

APA, Harvard, Vancouver, ISO, and other styles

39

Katz, Lee Scott. "Computational tools for molecular epidemiology and computational genomics of Neisseria meningitidis." Diss., Georgia Institute of Technology, 2010. http://hdl.handle.net/1853/42934.

Full text

Abstract:

Neisseria meningitidis is a gram negative, and sometimes encapsulated, diplococcus that causes devastating disease worldwide. For the worldwide genetic surveillance of N. meningitidis, the gold standard for profiling the bacterium uses genetic loci found around the genome. Unfortunately, the software for analyzing the data for these profiles is difficult to use for a variety of reasons. This thesis shows my suite of tools called the Meningococcus Genome Informatics Platform for the analysis of these profiling data. To better understand N. meningitidis, the CDC Meningitis Laboratory and oth

APA, Harvard, Vancouver, ISO, and other styles

40

Brintaki, Athina N. "A Computational Kinematics and Evolutionary Approach to Model Molecular Flexibility for Bionanotechnology." Scholar Commons, 2009. https://scholarcommons.usf.edu/etd/1579.

Full text

Abstract:

Modeling molecular structures is critical for understanding the principles that govern the behavior of molecules and for facilitating the exploration of potential pharmaceutical drugs and nanoscale designs. Biological molecules are flexible bodies that can adopt many different shapes (or conformations) until they reach a stable molecular state that is usually described by the minimum internal energy. A major challenge in modeling flexible molecules is the exponential explosion in computational complexity as the molecular size increases and many degrees of freedom are considered to represent th

APA, Harvard, Vancouver, ISO, and other styles

41

Tekin, Emine Deniz. "Investigation Of Biologically Important Small Molecules: Quantum Chemical And Molecular Dynamics Calculations." Phd thesis, METU, 2010. http://etd.lib.metu.edu.tr/upload/12612343/index.pdf.

Full text

Abstract:

In this thesis, six small molecules (S-allylcysteine, S-allyl mercaptocysteine, allicin, methyl propyl disulfide, allyl methyl sulfide and dipropylsulfide) that are found in garlic and onion, and are known to be beneficial for human health were studied using molecular mechanics, semi-empirical methods, ab-initio (Restricted Hartree Fock), and density functional theory. Using the same methods, a synthetic pyrethroid pesticide molecule, called cyfluthrin, was also studied. Structural, vibrational and electronic properties of these molecules were found. These theoretical studies could clarify the

APA, Harvard, Vancouver, ISO, and other styles

42

Boyett, Robin Ernest. "Computational studies of hydrophobic porphyrins." Thesis, University of Sussex, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.241621.

Full text

APA, Harvard, Vancouver, ISO, and other styles

43

Pettersson, Fredrik. "A multivariate approach to computational molecular biology." Doctoral thesis, Umeå : Univ, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-609.

Full text

APA, Harvard, Vancouver, ISO, and other styles

44

Carta, Luciano. "Interpretation and prediction of optical properties of medium-to-large- systems by computational approaches." Doctoral thesis, Scuola Normale Superiore, 2014. http://hdl.handle.net/11384/85806.

Full text

Abstract:

[from the preface]: In this Ph.D. thesis the recently developed computational models are applied to the interpretation and the prediction of properties of selected dye molecules that are of a direct technological interest.

APA, Harvard, Vancouver, ISO, and other styles

45

Hood, Jeffrey Braidon. "Molecular-based Models for Viscoelasticity of Polymers." NCSU, 2005. http://www.lib.ncsu.edu/theses/available/etd-07212005-210915/.

Full text

Abstract:

Various models are developed to describe several different aspects of the dynamics of polymers. First, a model is developed which describes the dynamics of a single polymer chain, residing in a viscous fluid, in response to various stimuli. Next, constitutive models leading to reptation are developed, which determine the stress-strain relations for a system of physically constrained (PC) molecules residing within a chemically cross-linked (CC) system of molecules acting as a constraining tube for the PC system. These reptation models treat relaxation within the context of both intra-molecular

APA, Harvard, Vancouver, ISO, and other styles

46

Åkesson, Patrik. "Molecular Dynamics of the Adsorption of Organic Molecules on Organic Substrates." Thesis, Linköpings universitet, Institutionen för fysik, kemi och biologi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-103688.

Full text

Abstract:

A great interest has been shown for self-assembled organic nano-structures that can be used in a variety of optoelectronic applications, from element detection to home electronics. It is known from experimental research that sexiphenyl (6P) grown on muscovite mica substrate form uniaxially self-assembled nanofibers which together with sexithiophene (6T) deposited on top gives the possibility to tune their polarized emission. A key to continue develop and explore the full potential of this technique is to understand the mechanisms behind the growth. This thesis investigate the initial growth of

APA, Harvard, Vancouver, ISO, and other styles

47

Alonso, Cotchico Lur. "Computational design of artificial metalloenzymes." Doctoral thesis, Universitat Autònoma de Barcelona, 2018. http://hdl.handle.net/10803/664006.

Full text

Abstract:

El diseño enzimático es el área basada en el descubrimiento y/o optimización de biomoléculas para el desarrollo de reacciones químicas no naturales. Es un área que se encuentra en su mayor crecimiento y constituye uno de los puntos clave en la transición de la química hacia alternativas más ecológicas. Una manera elegante de sintetizar nuevos biocatalizadores es mediante la inclusión de cofactores organometálicos en estructuras biológicas, dando lugar a lo que se conoce como Metaloenzimas Artificiales (ArMs). Estos híbridos combinan la versatilidad catalítica de los compuestos organometálicos

APA, Harvard, Vancouver, ISO, and other styles

48

Smeeton, Allister Howard. "Computational studies of biological molecules." Thesis, University of Leicester, 1998. http://hdl.handle.net/2381/30026.

Full text

Abstract:

Computer-based molecular modelling techniques can give great insight into the structure and function of biological molecules, particularly as part of a multi-disciplinary study. In this thesis, three applications are presented: 1. Integrins are involved in a wide variety of adhesion-related processes. Models of the integrin p3 subunit were produced, to investigate the proposal that this region adopts a similar three-dimensional structure to that of the I-domain of certain integrin a subunits (which contains the unique Metal Ion-Dependent Adhesion Site - MIDAS). Site-directed mutagenesis experi

APA, Harvard, Vancouver, ISO, and other styles

49

Weber, Rebecca J. "Computational Modeling of Small Molecules." Thesis, University of North Texas, 2015. https://digital.library.unt.edu/ark:/67531/metadc822766/.

Full text

Abstract:

Computational chemistry lies at the intersection of chemistry, physics, mathematics, and computer science, and can be used to explain the behavior of atoms and molecules, as well as to augment experiment. In this work, computational chemistry methods are used to predict structural and energetic properties of small molecules, i.e. molecules with less than 60 atoms. Different aspects of computational chemistry are examined in this work. The importance of examining the converged orbitals obtained in an electronic structure calculation is explained. The ability to more completely describe the orbi

APA, Harvard, Vancouver, ISO, and other styles

50

Liu, Christopher. "Angstrom-sized gadgets computational modeling of molecular devices /." Diss., Restricted to subscribing institutions, 2009. http://proquest.umi.com/pqdweb?did=1998520801&sid=1&Fmt=2&clientId=1564&RQT=309&VName=PQD.

Full text

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!