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Description
Conformational changes in biomolecules often take place on longer timescales than are easily accessible with unbiased molecular dynamics simulations, necessitating the use of enhanced sampling techniques, such as adaptive umbrella sampling. In this technique, the conformational free energy is calculated in terms of a designated set of reaction coordinates. At the same time, estimates of this free energy are subtracted from the potential energy in order to remove free energy barriers and cause conformational changes to take place more rapidly. This dissertation presents applications of adaptive umbrella sampling to a variety of biomolecular systems. The first study investigated the effects of glycosylation in GalNAc2-MM1, an analog of glycosylated macrophage activating factor. It was found that glycosylation destabilizes the protein by increasing the solvent exposure of hydrophobic residues. The second study examined the role of bound calcium ions in promoting the isomerization of a cis peptide bond in the collagen-binding domain of Clostridium histolyticum collagenase. This study determined that the bound calcium ions reduced the barrier to the isomerization of this peptide bond as well as stabilizing the cis conformation thermodynamically, and identified some of the reasons for this. The third study represents the application of GAMUS (Gaussian mixture adaptive umbrella sampling) to on the conformational dynamics of the fluorescent dye Cy3 attached to the 5' end of DNA, and made predictions concerning the affinity of Cy3 for different base pairs, which were subsequently verified experimentally. Finally, the adaptive umbrella sampling method is extended to make use of the roll angle between adjacent base pairs as a reaction coordinate in order to examine the bending both of free DNA and of DNA bound to the archaeal protein Sac7d. It is found that when DNA bends significantly, cations from the surrounding solution congregate on the concave side, which increases the flexibility of the DNA by screening the repulsion between phosphate backbones. The flexibility of DNA on short length scales is compared to the worm-like chain model, and the contribution of cooperativity in DNA bending to protein-DNA binding is assessed.
ContributorsSpiriti, Justin Matthew (Author) / van der Vaart, Arjan (Thesis advisor) / Chizmeshya, Andrew (Thesis advisor) / Matyushov, Dmitry (Committee member) / Fromme, Petra (Committee member) / Arizona State University (Publisher)
Created2011
Description
Molecular dynamics (MD) simulations provide a particularly useful approach to understanding conformational change in biomolecular systems. MD simulations provide an atomistic, physics-based description of the motions accessible to biomolecular systems on the pico- to micro-second timescale, yielding important insight into the free energy of the system, the dynamical stability of contacts and the role of correlated motions in directing the motions of the system. In this thesis, I use molecular dynamics simulations to provide molecular mechanisms that rationalize structural, thermodynamic, and mutation data on the interactions between the lac repressor headpiece and its O1 operator DNA as well as the ERK2 protein kinase. I performed molecular dynamics simulations of the lac repressor headpiece - O1 operator complex at the natural angle as well as at under- and overbent angles to assess the factors that determine the natural DNA bending angle. I find both energetic and entropic factors contribute to recognition of the natural angle. At the natural angle the energy of the system is minimized by optimization of protein-DNA contacts and the entropy of the system is maximized by release of water from the protein-DNA interface and decorrelation of protein motions. To identify the mechanism by which mutations lead to auto-activation of ERK2, I performed a series of molecular dynamics simulations of ERK1/2 in various stages of activation as well as the constitutively active Q103A, I84A, L73P and R65S ERK2 mutants. My simulations indicate the importance of domain closure for auto-activation and activity regulation. My results enable me to predict two loss-of-function mutants of ERK2, G83A and Q64C, that have been confirmed in experiments by collaborators. One of the powerful capabilities of MD simulations in biochemistry is the ability to find low free energy pathways that connect and explain disparate structural data on biomolecular systems. An extention of the targeted molecular dynamics technique using constraints on internal coordinates will be presented and evaluated. The method gives good results for the alanine dipeptide, but breaks down when applied to study conformational changes in GroEL and adenylate kinase.
ContributorsBarr, Daniel Alan (Author) / van der Vaart, Arjan (Thesis advisor) / Matyushov, Dmitry (Committee member) / Wolf, George (Committee member) / Shumway, John (Committee member) / Arizona State University (Publisher)
Created2011
Description
Geology and its tangential studies, collectively known and referred to in this thesis as geosciences, have been paramount to the transformation and advancement of society, fundamentally changing the way we view, interact and live with the surrounding natural and built environment. It is important to recognize the value and importance of this interdisciplinary scientific field while reconciling its ties to imperial and colonizing extractive systems which have led to harmful and invasive endeavors. This intersection among geosciences, (environmental) justice studies, and decolonization is intended to promote inclusive pedagogical models through just and equitable methodologies and frameworks as to prevent further injustices and promote recognition and healing of old wounds. By utilizing decolonial frameworks and highlighting the voices of peoples from colonized and exploited landscapes, this annotated syllabus tackles the issues previously described while proposing solutions involving place-based education and the recentering of land within geoscience pedagogical models. (abstract)
ContributorsReed, Cameron E (Author) / Richter, Jennifer (Thesis director) / Semken, Steven (Committee member) / School of Earth and Space Exploration (Contributor, Contributor) / School of Sustainability (Contributor) / Barrett, The Honors College (Contributor)
Created2021-05
Description
The ASU COVID-19 testing lab process was developed to operate as the primary testing site for all ASU staff, students, and specified external individuals. Tests are collected at various collection sites, including a walk-in site at the SDFC and various drive-up sites on campus; analysis is conducted on ASU campus and results are distributed virtually to all patients via the Health Services patient portal. The following is a literature review on past implementations of various process improvement techniques and how they can be applied to the ABCTL testing process to achieve laboratory goals. (abstract)
ContributorsKrell, Abby Elizabeth (Co-author) / Bruner, Ashley (Co-author) / Ramesh, Frankincense (Co-author) / Lewis, Gabriel (Co-author) / Barwey, Ishna (Co-author) / Myers, Jack (Co-author) / Hymer, William (Co-author) / Reagan, Sage (Co-author) / Compton, Carolyn (Thesis director) / McCarville, Daniel R. (Committee member) / Industrial, Systems & Operations Engineering Prgm (Contributor) / Barrett, The Honors College (Contributor)
Created2021-05
Description
For as long as humans have been working, they have been looking for ways to get that work done better, faster, and more efficient. Over the course of human history, mankind has created innumerable spectacular inventions, all with the goal of making the economy and daily life more efficient. Today, innovations and technological advancements are happening at a pace like never seen before, and technology like automation and artificial intelligence are poised to once again fundamentally alter the way people live and work in society. Whether society is prepared or not, robots are coming to replace human labor, and they are coming fast. In many areas artificial intelligence has disrupted entire industries of the economy. As people continue to make advancements in artificial intelligence, more industries will be disturbed, more jobs will be lost, and entirely new industries and professions will be created in their wake. The future of the economy and society will be determined by how humans adapt to the rapid innovations that are taking place every single day. In this paper I will examine the extent to which automation will take the place of human labor in the future, project the potential effect of automation to future unemployment, and what individuals and society will need to do to adapt to keep pace with rapidly advancing technology. I will also look at the history of automation in the economy. For centuries humans have been advancing technology to make their everyday work more productive and efficient, and for centuries this has forced humans to adapt to the modern technology through things like training and education. The thesis will additionally examine the ways in which the U.S. education system will have to adapt to meet the demands of the advancing economy, and how job retraining programs must be modernized to prepare workers for the changing economy.
ContributorsCunningham, Reed P. (Author) / DeSerpa, Allan (Thesis director) / Haglin, Brett (Committee member) / School of International Letters and Cultures (Contributor) / Department of Finance (Contributor) / Barrett, The Honors College (Contributor)
Created2018-05
Description
Businesses stand to face many uncertainties from the moment they start up to every moment in between. A business can try to recognize them and plan ahead, react to them as they occur, or be rocked by a black swan they never saw coming. How a business deals with unforeseen events can increase its potential for success or failure. With this in mind, there is no better bridge between the here and now and the future than planning for change in order to move a company toward preparing for change, adapting to change and achieving optimal results. Interested in taking a step toward the digital age, Alpha Homes Management, Inc. (Alpha Homes) sought our help to explore ideas and options to take their company to a new level. This Barrett Creative Project was centered on designing a system for Alpha Homes that will replace their outdated paper-based system with a more digital one. This aligns with the project also featured as a capstone project as required by the information technology degree expectations. In supplement to the capstone, and for the Barrett Creative Project, the final product was presented to the owners of Alpha Homes Management, Inc. to be utilized by the business. The end goal is to provide a platform which provides a paperless environment for documentation and bring the company a step closer to having a robust internet presence. Now that the web-based application product has been created and presented, the testing phase can now begin to evaluate its efficacy.
ContributorsBrice-Nash, Tristan (Co-author) / Alfawzan, Mohammad (Co-author) / Doheny, Damien (Thesis director) / Rodriguez, Carlos (Committee member) / Information Technology (Contributor) / Barrett, The Honors College (Contributor)
Created2018-05
Description
An ethical dilemma is not a matter of “right” versus “wrong,” but rather it is a situation of conflicting values. A common ethical dilemma is that of honesty versus loyalty—is it better to tell the truth, or remain loyal to the company? In the Japanese culture, truth is circumstantial and can vary with different situations. In a way, the Japanese idea of honesty reflects how highly they value loyalty. This overlap of values results in the lack of an ethical dilemma for the Japanese, which creates a new risk for fraud. Without this struggle, a Japanese employee does not have strong justification against committing fraud if it aligns with his values of honesty and loyalty.
This paper looks at the Japanese values relating to honesty and loyalty to show how much these ideas overlap. The lack of a conflict of values creates a risk for fraud, which will be shown through an analysis of the scandals of two Japanese companies, Toshiba and Olympus. These scandals shine light on the complexity of the ethical dilemma for the Japanese employees; since their sense of circumstantial honesty encourages them to lie if it maintains the harmony of the group, there is little stopping them from committing the fraud that their superiors asked them to commit.
In a global economy, understanding the ways that values impact business and decisions is important for both interacting with others and anticipating potential conflicts, including those that may result in or indicate potential red flags for fraud.
This paper looks at the Japanese values relating to honesty and loyalty to show how much these ideas overlap. The lack of a conflict of values creates a risk for fraud, which will be shown through an analysis of the scandals of two Japanese companies, Toshiba and Olympus. These scandals shine light on the complexity of the ethical dilemma for the Japanese employees; since their sense of circumstantial honesty encourages them to lie if it maintains the harmony of the group, there is little stopping them from committing the fraud that their superiors asked them to commit.
In a global economy, understanding the ways that values impact business and decisions is important for both interacting with others and anticipating potential conflicts, including those that may result in or indicate potential red flags for fraud.
ContributorsTabar, Kelly Ann (Author) / Samuelson, Melissa (Thesis director) / Goldman, Alan (Committee member) / WPC Graduate Programs (Contributor) / W.P. Carey School of Business (Contributor) / School of Accountancy (Contributor) / Barrett, The Honors College (Contributor)
Created2018-05
Description
This paper will be exploring a marketing plan for a Kpop Fan artist, Jennifer Lee. Kpop is a genre of music originating from South Korea that provides a whole-package entertainment. Fan artists are producers who create produce for the consumption and purchase of other Kpop fans. The paper will consider segmentation and the products and platforms that best target them in order to maximize revenue. A survey was performed with a sample size of 314 participants to find out consumer behavior and preference as well as producer situation. Consumers come from both the United States and abroad. Customers come directly and almost exclusively from followers. Therefore, increasing the number of followers on Instagram is essential to increasing revenue. Jennifer has time, resource, and ability constraints, while the market has limited potential. The conclusion is that Jennifer should become more organized as a business. To grow her following, she should cater more towards the most popular fandoms (BTS), make art tutorials, consider collaborations, and better inform followers of her products/services available for purchase. The social media platforms key to marketing Jennifer's products are Instagram and Twitter. Other platforms to be used to increase exposure are Tumblr, Amino Apps, DeviantArt, Reddit, and YouTube. She must also declutter all of these virtual storefronts of unnecessary content to varying degrees in order to build ease of access and a trustworthy brand image. The best platforms for transaction is a personal store, RedBubble (a website that allows users to sell a variety of products with their uploaded images printed onto them), Patreon, and in-person at conventions.
ContributorsXu, Everest Christine (Author) / Eaton, Kathryn (Thesis director) / Ingram-Waters, Mary (Committee member) / Department of Marketing (Contributor) / Barrett, The Honors College (Contributor)
Created2018-05
Description
In recent years, sex trafficking awareness and intervention have skyrocketed in the United States. The 2016 Polaris Hotline Statistics Sheet reports a drastic increase of reported sex trafficking cases over the span of four years, with only 3,409 cases of human trafficking in 2012 and 8,042 in 2016, 73% of which were specifically sex trafficking cases (Polaris Project, 2016). The incidence of sex trafficking has not increased, but rather, attention to sex trafficking and implementation of legislation has increased awareness and reporting (Farrell et al., 2012). While this rise in public awareness of sex trafficking has positively impacted victim identification, there has not been an increase in convicting sex traffickers (Polaris Project, 2016). According to the 2016 Trafficking in Persons Report, 3,000 federal investigations that involved human trafficking, the majority of which specifically involved sex trafficking, were opened in 2015. Of these federal investigations, only 10% led to case prosecutions. Analyzing the relationship of law enforcement, specifically vice units, and victims of sex trafficking is just one of the many ways to address this complex issue. This study consisted of a qualitative analysis of the makeup, training, and policing methods of vice units nationwide. It further aimed to determine the vice officer perceptions regarding the elements that make sex trafficking cases convictable.
ContributorsPradhan, Krishnaa (Author) / Maienschein, Jane (Thesis director) / Kinzig, Ann (Committee member) / Kim, Grace (Committee member) / Barrett, The Honors College (Contributor)
Created2018-05
Description
The purpose of this study was to observe the effectiveness of the phenylalanyl arginine β-naphthylamide dihydrochloride inhibitor and Tween 20 when combined with an antibiotic against Escherichia. coli. As antibiotic resistance becomes more and more prevalent it is necessary to think outside the box and do more than just increase the dosage of currently prescribed antibiotics. This study attempted to combat two forms of antibiotic resistance. The first is the AcrAB efflux pump which is able to pump antibiotics out of the cell. The second is the biofilms that E. coli can form. By using an inhibitor, the pump should be unable to rid itself of an antibiotic. On the other hand, using Tween allows for biofilm formation to either be disrupted or for the biofilm to be dissolved. By combining these two chemicals with an antibiotic that the efflux pump is known to expel, low concentrations of each chemical should result in an equivalent or greater effect on bacteria compared to any one chemical in higher concentrations. To test this hypothesis a 96 well plate BEC screen test was performed. A range of antibiotics were used at various concentrations and with varying concentrations of both Tween and the inhibitor to find a starting point. Following this, Erythromycin and Ciprofloxacin were picked as the best candidates and the optimum range of the antibiotic, Tween, and inhibitor were established. Finally, all three chemicals were combined to observe the effects they had together as opposed to individually or paired together. From the results of this experiment several conclusions were made. First, the inhibitor did in fact increase the effectiveness of the antibiotic as less antibiotic was needed if the inhibitor was present. Second, Tween showed an ability to prevent recovery in the MBEC reading, showing that it has the ability to disrupt or dissolve biofilms. However, Tween also showed a noticeable decrease in effectiveness in the overall treatment. This negative interaction was unable to be compensated for when using the inhibitor and so the hypothesis was proven false as combining the three chemicals led to a less effective treatment method.
ContributorsPetrovich Flynn, Chandler James (Author) / Misra, Rajeev (Thesis director) / Bean, Heather (Committee member) / Perkins, Kim (Committee member) / Mechanical and Aerospace Engineering Program (Contributor) / Barrett, The Honors College (Contributor)
Created2018-05