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A Multi-Scale Toolbox to Predict Structure and Function of Polysaccharides Aggregates = = Eine Multi-Skalen-Toolbox zur Vorhersage von Struktur und Funktion von Polysaccharid-Aggregaten.

Record Type:	Electronic resources : Monograph/item
Title/Author:	A Multi-Scale Toolbox to Predict Structure and Function of Polysaccharides Aggregates =/
Reminder of title:	Eine Multi-Skalen-Toolbox zur Vorhersage von Struktur und Funktion von Polysaccharid-Aggregaten.
Author:	Singhal, Ankush.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2020,
Description:	127 p.
Notes:	Source: Dissertations Abstracts International, Volume: 83-02, Section: B.
Contained By:	Dissertations Abstracts International83-02B.
Subject:	Polymers. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28642922
ISBN:	9798522952433

A Multi-Scale Toolbox to Predict Structure and Function of Polysaccharides Aggregates = = Eine Multi-Skalen-Toolbox zur Vorhersage von Struktur und Funktion von Polysaccharid-Aggregaten.
Singhal, Ankush.

A Multi-Scale Toolbox to Predict Structure and Function of Polysaccharides Aggregates =Eine Multi-Skalen-Toolbox zur Vorhersage von Struktur und Funktion von Polysaccharid-Aggregaten. - Ann Arbor : ProQuest Dissertations & Theses, 2020 - 127 p.

Source: Dissertations Abstracts International, Volume: 83-02, Section: B.

Thesis (Ph.D.)--Technische Universitaet Berlin (Germany), 2020.

This item must not be sold to any third party vendors.

Carbohydrates are class of biomolecules- their functions and properties cover a vast field that still needs to be explored. Many biological polysaccaharides form aggregates and their structures and properties are very versatile and depend on the aggregate structure and molecular interactions. Natural polysaccahrides can also form hydrogels, a porous network of polymers, that can take up a high percentage of water. Their properties can be additionally tuned by the introductions of chemical modifications to a fraction of monomers. To make efficient use of their versatile properties, understanding the relationship between the molecular structure and interactions of polysaccahrides and the properties of the aggregates formed is essential.Computational modeling provides an efficient tool for understanding interactions at the molecular level, thus providing a qualitative direction for future experiments. Hence modeling offers a cost and time-efficient method for their study. In this thesis, the aggregates and structures formed by different glucose and chitosan oligomers were simu- lated and the resulting solution or aggregates structures are characterized using all-atom and coarse-grained molecular dynamics. Usually, polymers have slow dynamics making all-atom simulation computationally inefficient. Therefore a coarse-grained model was developed to study the properties of the polysaccahrides at the required length and time scale.Chitosan hydrogels with various hydrophobic modifications were modeled. The trans- ferability of short oligomers with respect to different water concentration, degree of poly- merization and modification were explicitly established. Different morphological network structures of longer polymer were obtained corresponding to a different degree, type, and pattern of modification. In particular, a different morphological transition from a uniform polymer network to a structure containing dense hydrophobic cluster and large pores was found for certain conditions.Finally, one of the principle applications of the chitosan hydrogel as a drug carrier was explored. The molecules Doxorubicin(DOX) and Gemcitabine(GEM) were chosen as model drugs and their interactions with the different modified chitosan polymers have been thoroughly studied at all-atom and coarse-grained resolution. The diffusion of DOX and GEM through the different network morphologies formed by the hydrophobically- modified chitosan was found to show quite different, network-dependent trends. Whereas GEM migrates through all chitosan hydrogels freely irrespective of type and degree of modification. Placing the drugs together in the networks affects the diffusion behavior of both. The results demonstrate the potential of this computational tool in the systematic development of drug-loaded hydrogels for pharmaceutical applications.

ISBN: 9798522952433Subjects--Topical Terms:

535398
Polymers.

A Multi-Scale Toolbox to Predict Structure and Function of Polysaccharides Aggregates = = Eine Multi-Skalen-Toolbox zur Vorhersage von Struktur und Funktion von Polysaccharid-Aggregaten.
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245 1 0 $a A Multi-Scale Toolbox to Predict Structure and Function of Polysaccharides Aggregates = $b Eine Multi-Skalen-Toolbox zur Vorhersage von Struktur und Funktion von Polysaccharid-Aggregaten.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2020
300 $a 127 p.
500 $a Source: Dissertations Abstracts International, Volume: 83-02, Section: B.
500 $a Advisor: Grafmuller, Andrea;Klapp, Sabina;Mroginski, Maria Andrea.
502 $a Thesis (Ph.D.)--Technische Universitaet Berlin (Germany), 2020.
506 $a This item must not be sold to any third party vendors.
520 $a Carbohydrates are class of biomolecules- their functions and properties cover a vast field that still needs to be explored. Many biological polysaccaharides form aggregates and their structures and properties are very versatile and depend on the aggregate structure and molecular interactions. Natural polysaccahrides can also form hydrogels, a porous network of polymers, that can take up a high percentage of water. Their properties can be additionally tuned by the introductions of chemical modifications to a fraction of monomers. To make efficient use of their versatile properties, understanding the relationship between the molecular structure and interactions of polysaccahrides and the properties of the aggregates formed is essential.Computational modeling provides an efficient tool for understanding interactions at the molecular level, thus providing a qualitative direction for future experiments. Hence modeling offers a cost and time-efficient method for their study. In this thesis, the aggregates and structures formed by different glucose and chitosan oligomers were simu- lated and the resulting solution or aggregates structures are characterized using all-atom and coarse-grained molecular dynamics. Usually, polymers have slow dynamics making all-atom simulation computationally inefficient. Therefore a coarse-grained model was developed to study the properties of the polysaccahrides at the required length and time scale.Chitosan hydrogels with various hydrophobic modifications were modeled. The trans- ferability of short oligomers with respect to different water concentration, degree of poly- merization and modification were explicitly established. Different morphological network structures of longer polymer were obtained corresponding to a different degree, type, and pattern of modification. In particular, a different morphological transition from a uniform polymer network to a structure containing dense hydrophobic cluster and large pores was found for certain conditions.Finally, one of the principle applications of the chitosan hydrogel as a drug carrier was explored. The molecules Doxorubicin(DOX) and Gemcitabine(GEM) were chosen as model drugs and their interactions with the different modified chitosan polymers have been thoroughly studied at all-atom and coarse-grained resolution. The diffusion of DOX and GEM through the different network morphologies formed by the hydrophobically- modified chitosan was found to show quite different, network-dependent trends. Whereas GEM migrates through all chitosan hydrogels freely irrespective of type and degree of modification. Placing the drugs together in the networks affects the diffusion behavior of both. The results demonstrate the potential of this computational tool in the systematic development of drug-loaded hydrogels for pharmaceutical applications.
520 $a Kohlenhydrate sind eine klasse von biomolekulen- ihre funktionen und eigenschaften umfassen ein weites feld, das noch nicht erforscht ist. Viele biologische polysaccaharide bilden aggregate und ihre strukturen und eigenschaften sind sehr vielseitig und hangen von der aggregatstruktur und den molekularen wechselwirkungen ab. Naturliche polysaccharide konnen auch hydrogele bilden, ein poroses netzwerk von polymeren, die einen hohen anteil an wasser aufnehmen konnen. Ihre eigenschaften konnen durch die einfuhrung chemischer modifikationen an einem bruchteil der monomere zusatzlich optimiert werden. Um ihre vielseitigen eigenschaften effizient nutzen zu konnen, ist es unerlasslich, den zusammenhang zwischen der molekularstruktur und den wechselwirkungen von polysaccahriden und den eigenschaften der gebildeten aggregate zu verstehen.Die rechnergestutzte modellierung stellt ein effizientes werkzeug zum verstandnis von wechselwirkungen auf molekularer ebene dar und liefert so eine qualitative orientierung fur zukunftige experimente. Daher bietet die modellierung eine kosten- und zeiteffiziente methode fur ihre Studie. In dieser arbeit wurden die aggregate und strukturen, die aus verschiedenen glukose- und chitosanoligomeren gebildet wurden, simuliert und die resultierenden losungs- oder aggregatstrukturen werden durch eine vollatomige und grobkornige molekulardynamik charakterisiert. Normalerweise weisen polymere eine langsame dynamik auf, was die simulation von atomen ineffizient macht. Daher wurde ein grobkorniges modell entwickelt, um die eigenschaften der polysaccharide in der erforderlichen lange und Zeit zu untersuchen masstab.Chitosan-hydrogele mit verschiedenen hydrophoben modifikationen wurden modelliert. Die ubertragbarkeit von kurzen oligomeren in bezug auf unterschiedliche wasserkonzentration, polymerisationsgrad und modifikation wurde explizit festgelegt. Verschiedene morphologische netzwerkstrukturen aus langerem polymer wurden erhalten, die unterschiedlichem grad, typ und muster der modifikation entsprechen. Insbesondere wurde unter bestimmten bedingungen ein unterschiedlicher morphologischer ubergang von einem einheitlichen polymernetzwerk zu einer Struktur mit dichtem hydrophoben cluster und grosen poren gefunden.Schlieslich wurde eine der hauptanwendungen des chitosan-hydrogels als wirkstofftrager untersucht. Die molekule Doxorubicin(DOX) und Gemicitabin(GEM) wurden als modellmedikamente ausgewahlt und ihre wechselwirkungen mit den verschiedenen modifizierten chitosanpolymeren wurden grundlich in atomarer und grobkorniger auflosung untersucht. Die diffusion von DOX und GEM durch die verschiedenen netzwerkmorphologien des hydrophob modifizierten chitosans zeigte ganz unterschiedliche, netzwerkabhangige Trends. Wahrend GEM durch alle chitosan-hydrogele frei wandert, unabhangig von Art und Grad der modifikation. Das zusammenstellen der medikamente in den netzwerken beeinflusst das Diffusionsverhalten beider. Die ergebnisse zeigen das potenzial dieses rechenwerkzeugs fur die systematische entwicklung von medikamentenbeladenen hydrogelen fur pharmazeutische anwendungen.
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