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Relevant bibliographies by topics / Carbohydrates dynamics

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Dissertations / Theses

Academic literature on the topic 'Carbohydrates dynamics'

Author: Grafiati

Published: 11 December 2022

Last updated: 19 February 2023

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Dissertations / Theses on the topic "Carbohydrates dynamics"

1

Rönnols, Jerk. "Structure, dynamics and reactivity of carbohydrates : NMR spectroscopic studies." Doctoral thesis, Stockholms universitet, Institutionen för organisk kemi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-92408.

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The main focus of this thesis is on the ring conformations of carbohydrate molecules; how the conformational equilibria and the rates of the associated interconversions are affected by the molecular constitution and their surroundings. The conformational equilibria of a group of amine linked pseudodisaccharides, designed as potential glycosidase inhibitors, comprising α-D-altrosides are described in Chapter 3. The OS2 conformation was largely populated, and the ring conformation was found to depend on the charge of the amine functionality. The conformations of β-D-xylopyranoside derivatives wi

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2

Östervall, Jennie. "Conformational Dynamics of Carbohydrates Studied by NMR Spectroscopy and Molecular Simulations." Doctoral thesis, Stockholms universitet, Institutionen för organisk kemi, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-1023.

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Carbohydrates play important roles in biological processes. Their function is closely related to their conformation. In this thesis, conformational studies of carbohydrates by NMR spectroscopy and molecular dynamics computer simulations are described. The first two papers discuss the anomalous solubility of β-cyclodextrin compared to other cyclodextrins. Time correlation functions revealed flexibility in all cyclodextrins. Molecular dynamics computer simulations showed that the glycosidic linkages were rather rigid and the flexibility was suggested to be macrocyclic. From spatial distribution

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3

Östervall, Jennie. "Conformational dynamics of carbohydrates studied by NMR spectroscopy and molecular simulations /." Stockholm : Department of Organic Chemistry, Stockholm University, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-1023.

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4

Eklund, Robert. "Computational Analysis of Carbohydrates : Dynamical Properties and Interactions." Doctoral thesis, Stockholm : Department of Organic Chemistry, Stockholm University, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-538.

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5

Lay, Wesley K. "Optimizing computer simulation models for carbohydrates and proteins at the atomistic and coarse-grained level." Diss., University of Iowa, 2018. https://ir.uiowa.edu/etd/6603.

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Computer simulations allow researchers to study the dynamics and interactions of biological molecules in ways that cannot be currently achieved in experiments. In this work, I have used computer simulations to study the following systems: (1) carbohydrate-carbohydrate and carbohydrate-amino acid interactions using all-atom molecular dynamics simulations, and (2) protein-protein interactions using coarse-grained implicit solvent models. My first studies involved simulating carbohydrate and amino acid systems using atomistic force fields. During my initial simulations, I observed that carbohydra

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6

Eriksson, Mats [Verfasser]. "Molecular dynamics studies of the glycocalyx : carbohydrates in physiological water, and their interactions with FimH / Mats Eriksson." Kiel : Universitätsbibliothek Kiel, 2009. http://d-nb.info/1019869747/34.

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7

Rhoad, Jonathan S. "DNA-binding carbohydrates for coordination to a photoactive dirhodium complex and molecular dynamics studies of methyl furanosides: evaluation of available force fields." The Ohio State University, 2004. http://rave.ohiolink.edu/etdc/view?acc_num=osu1101315894.

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8

Rhoad, Jonathan Sidney. "DNA-binding carbohydrates for coordination to a photoactive dirhodium complex and molecular dynamics studies of methyl furanosides evaluation of available force fields /." Connect to this title online, 2004. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1101315894.

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Thesis (Ph. D.)--Ohio State University, 2004.<br>Title from first page of PDF file. Document formatted into pages; contains xviii, 160 p.; also includes graphics Includes bibliographical references (p. 117-120). Available online via OhioLINK's ETD Center

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9

Kapla, Jon. "Computer Simulations of Membrane–Sugar Interactions." Doctoral thesis, Stockholms universitet, Institutionen för material- och miljökemi (MMK), 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-127402.

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Carbohydrate molecules are essential parts of living cells. They are used as energy storage and signal substances, and they can be found incorporated in the cell membranes as attachments to glycoproteins and glycolipids, but also as free molecules. In this thesis the effect of carbohydrate molecules on phospholipid model membranes have been investigated by the means of Molecular Dynamics (MD) computer simulations. The most abundant glycolipid in nature is the non-bilayer forming monogalactosyldiacylglycerol (MGDG). It is known to be important for the membrane stacking typical for the thylakoid

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10

Alibay, Irfan. "Development and application of an enhanced sampling molecular dynamics method to the conformational exploration of biologically relevant molecules." Thesis, University of Manchester, 2017. https://www.research.manchester.ac.uk/portal/en/theses/development-and-application-of-an-enhanced-sampling-molecular-dynamics-method-to-the-conformational-exploration-of-biologically-relevant-molecules(774ad8b6-d531-47c7-8892-59d52e66e56e).html.

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This thesis describes the development a new swarm-enhanced sampling methodology and its application to the exploration of biologically relevant molecules. First, the development of a new multi-dimensional swarm-enhanced sampling molecular dynamics (msesMD) approach is detailed. Relative to the original swarm-enhanced sampling molecular dynamics (sesMD) methodology, the msesMD method demonstrates improved parameter transferability, resulting in more extensive sampling when scaling to larger systems such as alanine heptapeptide. The implementation and optimisation of the swarm-enhanced sampling

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