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You searched for +publisher:"University of Notre Dame" +contributor:("Dr. Steven Corcelli, Committee Member"). Showing records 1 – 3 of 3 total matches.

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University of Notre Dame

1. Daniel Robert Scott. The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>.

Degree: Chemistry and Biochemistry, 2012, University of Notre Dame

URL: https://curate.nd.edu/show/nc580k24g4v 

Multi-specificity is a hallmark of T cell receptor (TCR) recognition, as a high volume of antigen must be identified by the T cell arm of the immune system. The mechanism by which a TCR engages a potential ligand and distinguishes its composition as either foreign or self – and doing this many times over with a diverse array of ligands – is a remarkable operation that remains mechanistically ambiguous. Protein-protein interactions have been characterized by a wide variety of biophysical and structural methods, which have resolved many key attributes of the interaction process. This is certainly the case of the TCRs and their antigen, peptides bound to cell-associated major histocompatibility complex (pMHC). However, holes in the arguments for how the recognition process is carried out are extremely confounding, calling for new approaches to more fully characterize the mechanism of TCR-pMHC recognition. It has been well-established that protein function is heavily influenced by the dynamic properties of a protein. Conformational diversity of TCRs has been revealed through crystallographic and thermodynamic data, yet the pre-existing flexibility of the receptor at its binding surface has gone relatively unidentified. Here we address the fundamental dynamics of the A6 TCR protein, and consider the potential effects its conformational variability may impose on its recognition strategy. By the means of time-resolved fluorescence anisotropy and molecular dynamics simulations, distinct and measureable flexibilities of the antigen-binding loops of A6 have been determined. Towards the ultimate goal of elucidating the receptor’s recognition mechanism, a comprehensive analysis of the data from both structural and energetic perspectives have been critically performed. Advisors/Committee Members: Dr. J. Daniel Gezelter, Committee Member, Dr. Steven Corcelli, Committee Member, Dr. Holly Goodson, Committee Member, Dr. Brian Baker, Committee Member.

Subjects/Keywords: binding mechanisms; fluorescence anisotropy; protein dynamics; molecular dynamics simulations; T cell receptors; energy landscapes

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

APA (6th Edition):

Scott, D. R. (2012). The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>. (Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/nc580k24g4v

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Scott, Daniel Robert. “The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>.” 2012. Thesis, University of Notre Dame. Accessed April 14, 2021. https://curate.nd.edu/show/nc580k24g4v.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Scott, Daniel Robert. “The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>.” 2012. Web. 14 Apr 2021.

Vancouver:

Scott DR. The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>. [Internet] [Thesis]. University of Notre Dame; 2012. [cited 2021 Apr 14]. Available from: https://curate.nd.edu/show/nc580k24g4v.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Scott DR. The Influences of Conformational Dynamics on T Cell Receptor Specificity and Cross-reactivity</h1>. [Thesis]. University of Notre Dame; 2012. Available from: https://curate.nd.edu/show/nc580k24g4v

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


University of Notre Dame

2. Michelle Barron (Morton). Effects of Nitrogen Based Anions on CO2 Binding and Proton Affinity</h1>.

Degree: Chemistry and Biochemistry, 2013, University of Notre Dame

URL: https://curate.nd.edu/show/bc386h4623x 

The anion appears to be the one of the most important factors when selecting an ionic liquid for the capture of CO2. Experiments have also shown that the anion has the ability to re-protonate due to water content in the system, which would limit CO2 binding. To further examine this issue the binding enthalpies have been studied for a variety of anions that include two or three nitrogens in the bicyclic structure. A trend was found between the binding of CO2 and the proton affinity to determine which anion would be most successful at binding CO2 while not binding a proton. Five-member rings showed a greater performance to CO2 binding, when compared to the six membered side of the structure. A positive correlation was also observed between the charge of the CO2 in the system and the bond length associated with CO2 binding to a nitrogen site on the anion. Advisors/Committee Members: Dr. Olaf Wiest, Committee Member, Dr. William Schneider, Committee Chair, Dr. Joan Brennecke, Committee Member, Dr. Steven Corcelli, Committee Member.

Subjects/Keywords: Ionic Liquids

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

APA (6th Edition):

(Morton), M. B. (2013). Effects of Nitrogen Based Anions on CO2 Binding and Proton Affinity</h1>. (Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/bc386h4623x

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

(Morton), Michelle Barron. “Effects of Nitrogen Based Anions on CO2 Binding and Proton Affinity</h1>.” 2013. Thesis, University of Notre Dame. Accessed April 14, 2021. https://curate.nd.edu/show/bc386h4623x.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

(Morton), Michelle Barron. “Effects of Nitrogen Based Anions on CO2 Binding and Proton Affinity</h1>.” 2013. Web. 14 Apr 2021.

Vancouver:

(Morton) MB. Effects of Nitrogen Based Anions on CO2 Binding and Proton Affinity</h1>. [Internet] [Thesis]. University of Notre Dame; 2013. [cited 2021 Apr 14]. Available from: https://curate.nd.edu/show/bc386h4623x.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

(Morton) MB. Effects of Nitrogen Based Anions on CO2 Binding and Proton Affinity</h1>. [Thesis]. University of Notre Dame; 2013. Available from: https://curate.nd.edu/show/bc386h4623x

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


University of Notre Dame

3. Mandelle Ann Danser. Beyond the Gas Phase: Towards Modeling Bulk Ionic Liquids with a Comparison of Density Functional Tight Binding (DFTB) to Density Functional Theory (DFT)</h1>.

Degree: Chemistry and Biochemistry, 2010, University of Notre Dame

URL: https://curate.nd.edu/show/hd76rx93b7s 

Coal-fired power plants are a leading contributor to the increase in CO2 released into the atmosphere. Alkanolamines are considered a potential solvent to capture this gas post-combustion, however, some disadvantages have been found. A newer class of solvent candidates proposed for this application is ionic liquids. Computational methods are useful for predicting ideal ionic liquid candidates for this application. Since the expense of DFT methods is high with systems above 100 atoms, the DFTB method was used to study ionic liquid systems. This study proved that DFTB could accurately reproduce DFT results of neutral molecules, however, this was not consistently seen in ionic liquid systems. This study also attempts to determine behavior properties of bulk ionic liquids. Advisors/Committee Members: Dr. Zachary Schultz, Committee Member, Dr. Steven Corcelli, Committee Member, Dr. William Schneider, Committee Chair, Dr. Edward Maginn, Committee Member.

Subjects/Keywords: dftb; ionic liquids

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

APA (6th Edition):

Danser, M. A. (2010). Beyond the Gas Phase: Towards Modeling Bulk Ionic Liquids with a Comparison of Density Functional Tight Binding (DFTB) to Density Functional Theory (DFT)</h1>. (Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/hd76rx93b7s

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Danser, Mandelle Ann. “Beyond the Gas Phase: Towards Modeling Bulk Ionic Liquids with a Comparison of Density Functional Tight Binding (DFTB) to Density Functional Theory (DFT)</h1>.” 2010. Thesis, University of Notre Dame. Accessed April 14, 2021. https://curate.nd.edu/show/hd76rx93b7s.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Danser, Mandelle Ann. “Beyond the Gas Phase: Towards Modeling Bulk Ionic Liquids with a Comparison of Density Functional Tight Binding (DFTB) to Density Functional Theory (DFT)</h1>.” 2010. Web. 14 Apr 2021.

Vancouver:

Danser MA. Beyond the Gas Phase: Towards Modeling Bulk Ionic Liquids with a Comparison of Density Functional Tight Binding (DFTB) to Density Functional Theory (DFT)</h1>. [Internet] [Thesis]. University of Notre Dame; 2010. [cited 2021 Apr 14]. Available from: https://curate.nd.edu/show/hd76rx93b7s.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Danser MA. Beyond the Gas Phase: Towards Modeling Bulk Ionic Liquids with a Comparison of Density Functional Tight Binding (DFTB) to Density Functional Theory (DFT)</h1>. [Thesis]. University of Notre Dame; 2010. Available from: https://curate.nd.edu/show/hd76rx93b7s

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

.