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You searched for +publisher:"Rutgers University" +contributor:("Larini, Luca"). Showing records 1 – 2 of 2 total matches.

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Rutgers University

1. Whittaker, John W., 1992-. Molecular dynamics simulations of biopolymers in materials science and medicine.

Degree: MS, Computational and Integrative Biology, 2018, Rutgers University

Biopolymers are the molecular building blocks of the natural world and are a focal point of many areas of active research. Despite their universality, many of their properties are still poorly understood because these properties are associated with a level of detail that is far beyond experimental characterization. Molecular dynamics (MD) simulations offer the opportunity to study these ubiquitous macromolecules with femtosecond accuracy and angstrom resolution. In this work, we examine methodologies that are crucial to accurate, representative, and meaningful results to MD simulations of biopolymers. We conduct simulations using replica-exchange molecular dynamics, implicit and explicit solvent, and umbrella sampling in order to characterize these systems. We explore methods of validating empirical potential energy functions and use the results to characterize the effects of phosphorylation and its experimental counterpart pseudophosphorylation on the conformational ensemble of the tau-derived protein PHF43 in the early stages of aggregation in Alzheimer’s disease. We then consider how MD methodologies can bolster theoretical models and be applied to the production of biomaterials from tunable biopolymer mixtures by modeling the dissolution and regeneration process of cellulose in ionic liquids. Advisors/Committee Members: Larini, Luca (chair), Salas-de la Cruz, David (internal member), Fu, Jinglin (internal member).

Subjects/Keywords: Biopolymers; Molecular dynamics

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Whittaker, John W., 1. (2018). Molecular dynamics simulations of biopolymers in materials science and medicine. (Masters Thesis). Rutgers University. Retrieved from https://rucore.libraries.rutgers.edu/rutgers-lib/57089/

Chicago Manual of Style (16th Edition):

Whittaker, John W., 1992-. “Molecular dynamics simulations of biopolymers in materials science and medicine.” 2018. Masters Thesis, Rutgers University. Accessed July 14, 2020. https://rucore.libraries.rutgers.edu/rutgers-lib/57089/.

MLA Handbook (7th Edition):

Whittaker, John W., 1992-. “Molecular dynamics simulations of biopolymers in materials science and medicine.” 2018. Web. 14 Jul 2020.

Vancouver:

Whittaker, John W. 1. Molecular dynamics simulations of biopolymers in materials science and medicine. [Internet] [Masters thesis]. Rutgers University; 2018. [cited 2020 Jul 14]. Available from: https://rucore.libraries.rutgers.edu/rutgers-lib/57089/.

Council of Science Editors:

Whittaker, John W. 1. Molecular dynamics simulations of biopolymers in materials science and medicine. [Masters Thesis]. Rutgers University; 2018. Available from: https://rucore.libraries.rutgers.edu/rutgers-lib/57089/

2. Hadadi, Amnah, 1985-. Understanding the effect of amide and amine groups on the structural and thermal properties of biomaterials as a function of ionic liquids.

Degree: MS, Chemistry, 2017, Rutgers University

The blending of macromolecules such as proteins with polysaccharides has many applications in the medical and environmental sectors, such as scaffolding for tissue engineering and as water filtration membranes for the removal of heavy metals. However, our inability to predict the relationship between molecular interactions and spatiotemporal structures is preventing their rapid utilization and commercialization. Up-to-date, we have learned the importance of appropriate hierarchical and secondary structures upon material dissolution and regeneration, and its effect on the physicochemical properties. However, much more knowledge is required to fully understand molecular self-assembly behavior and spatiotemporal morphology in blended systems to attempt to define and characterize the basic phenomenon and mechanisms to control the cell-biomaterial interactions or remediation efficiencies. In this work, we focused on understanding the association behavior of protein in the presence of polysaccharide and the effect of acetamido and amine groups on the structure with the utilization of ionic liquid solvents. In the first study, the ionic liquid 1-allyl-3-methylimidazolium chloride (AMIMCl) was used to dissolve individual polysaccharides (e.g. cellulose, chitin, and chitosan) with protein (e.g. silk). Water is used as the coagulating agent. The upper and lower proportions of silk were used to test the crystallinity of the beta sheet and to understand how the functional groups of each polysaccharide may interact differentially with increasing silk concentrations. The various blended polymers were characterized using Attenuated Total Reflectance Fourier Transform Infrared spectroscopy (ATR-FTIR), Thermogravimetric Analysis (TGA), Differential Scanning Calorimetry (DSC) and Scanning Electron Microscope (SEM) techniques. The results showed that increasing the silk content in the polysaccharides can increase the molecular interactions between the biopolymers, causing an increase in the stability of the blended film; especially, the formation of beta sheets. The second study investigated the effects of different ionic liquids 1-allyl-3-methylimidazoliumchloride(AMIMCl), 1-ethyl-3-methylimidazoliumchloride (EMIMCl) and 1-ethyl-3-methylimidazolium acetate (EMIMAc) on the structural modification, thermal stability and topology of blended films comprised of chitin with silk. Similarly, the third study investigated the effect of AMIMCl and EMIMCl on the structural changes and thermal properties of blended film comprised of chitosan with silk. We observed the modification of the structural, morphological, and thermal properties according to their variances in anion and cation species of the ionic liquid, as well as the silk composition. We notice that the size and the number of interaction sites of the anion can play a role in thermal stability. The increase of the silk content promotes the increase of the crystallinity of the beta sheet in all prepared films. Advisors/Committee Members: Bubb, Daniel M (chair), Keil, Georgia Arbuckle (co-chair), Cruz, David Salas-de la (internal member), Roche, Alex Jonathan (internal member), Larini, Luca (internal member).

Subjects/Keywords: Polysaccharides; Biomedical materials

…LEO1450EP SEM at Rutgers University Camden campus. A small piece was mounted on carbon tape on… 

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Hadadi, Amnah, 1. (2017). Understanding the effect of amide and amine groups on the structural and thermal properties of biomaterials as a function of ionic liquids. (Masters Thesis). Rutgers University. Retrieved from https://rucore.libraries.rutgers.edu/rutgers-lib/52827/

Chicago Manual of Style (16th Edition):

Hadadi, Amnah, 1985-. “Understanding the effect of amide and amine groups on the structural and thermal properties of biomaterials as a function of ionic liquids.” 2017. Masters Thesis, Rutgers University. Accessed July 14, 2020. https://rucore.libraries.rutgers.edu/rutgers-lib/52827/.

MLA Handbook (7th Edition):

Hadadi, Amnah, 1985-. “Understanding the effect of amide and amine groups on the structural and thermal properties of biomaterials as a function of ionic liquids.” 2017. Web. 14 Jul 2020.

Vancouver:

Hadadi, Amnah 1. Understanding the effect of amide and amine groups on the structural and thermal properties of biomaterials as a function of ionic liquids. [Internet] [Masters thesis]. Rutgers University; 2017. [cited 2020 Jul 14]. Available from: https://rucore.libraries.rutgers.edu/rutgers-lib/52827/.

Council of Science Editors:

Hadadi, Amnah 1. Understanding the effect of amide and amine groups on the structural and thermal properties of biomaterials as a function of ionic liquids. [Masters Thesis]. Rutgers University; 2017. Available from: https://rucore.libraries.rutgers.edu/rutgers-lib/52827/

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