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Articles 21451 - 21480 of 29591
Full-Text Articles in Entire DC Network
Demonstration Of Single Ion Channel Activity In Lipid Bilayers With Temperature Control, Alex Van Kooten, Brian Seper, Loren Haarsma
Demonstration Of Single Ion Channel Activity In Lipid Bilayers With Temperature Control, Alex Van Kooten, Brian Seper, Loren Haarsma
Summer Research
Lipids are fat-soluble molecules that can naturally form bilayers when exposed to water. Lipid bilayers form the outer boundary of cells, providing a way for cells to isolate themselves from their environment. While bilayer membranes are generally impermeable to ions, proteins known as ion channels allow for ion transport across the membrane. Gramicidin A is one such molecule whose behavior has been studied. While some experimental and computational analysis of gramicidin A has been performed1,2,3, more work is needed to systematically study this ion channel’s behavior at high temperatures (above 50 °C) and in bilayers composed of different lipids. We …
Quantitative Monthly Analysis Of Green Plant Biomass Differences Among Burned And Unburned Prairie Sites & Phenology Study, Andrew Koning, Dave Warners
Quantitative Monthly Analysis Of Green Plant Biomass Differences Among Burned And Unburned Prairie Sites & Phenology Study, Andrew Koning, Dave Warners
Summer Research
The summer was spent at Flat Iron Lake in Greenville Michigan. Over the ten weeks two studies were performed. The phenology study looked at the timing of native herbaceous wildflowers and sought to analyze a potential effect of climate change. The second study examined the benefits of performing a controlled burn. The study sought to find a quantifiable benefit to controlled burns by looking at monthly statistics of green plant biomass produced on the control side and burned section of prairie.
Preliminary Design & Evaluation Of An Edna Assay For Wild Rice, Sage Riley, Kelli Laube, Drew Van Andel, William L. Miller
Preliminary Design & Evaluation Of An Edna Assay For Wild Rice, Sage Riley, Kelli Laube, Drew Van Andel, William L. Miller
Summer Research
No abstract provided.
The Role Of Low-Level Image Features In The Affective Categorization Of Rapidly Presented Scenes, L. Jack Rhodes, Matthew Rios, Jacob M. Williams, Gonzalo Quinones, Prahalada K. Rao, Vladimir Miskovic
The Role Of Low-Level Image Features In The Affective Categorization Of Rapidly Presented Scenes, L. Jack Rhodes, Matthew Rios, Jacob M. Williams, Gonzalo Quinones, Prahalada K. Rao, Vladimir Miskovic
Department of Mechanical and Materials Engineering: Faculty Publications
It remains unclear how the visual system is able to extract affective content from complex scenes even with extremely brief (< 100 millisecond) exposures. One possibility, suggested by findings in machine vision, is that low-level features such as unlocalized, two-dimensional (2-D) Fourier spectra can be diagnostic of scene content. To determine whether Fourier image amplitude carries any information about the affective quality of scenes, we first validated the existence of image category differences through a support vector machine (SVM) model that was able to discriminate our intact aversive and neutral images with ~ 70% accuracy using amplitude-only features as inputs. This model allowed us to confirm that scenes belonging to different affective categories could be mathematically distinguished on the basis of amplitude spectra alone. The next question is whether these same features are also exploited by the human visual system. Subsequently, we tested observers’ rapid classification of affective and neutral naturalistic scenes, presented briefly (~33.3 ms) and backward masked with synthetic textures. We tested categorization accuracy across three distinct experimental conditions, using: (i) original images, (ii) images having their amplitude spectra swapped within a single affective image category (e.g., an aversive image whose amplitude spectrum has been swapped with another aversive image) or (iii) images having their amplitude spectra swapped between affective categories (e.g., an aversive image containing the amplitude spectrum of a neutral image). Despite its discriminative potential, the human visual system does not seem to use Fourier amplitude differences as the chief strategy for affectively categorizing scenes at a glance. The contribution of image amplitude to affective categorization is largely dependent on interactions with the phase spectrum, although it is impossible to completely rule out a residual role for unlocalized 2-D amplitude measures.
Nutech Ventures Annual Report 2018-2019
Nutech Ventures Annual Report 2018-2019
NUtech Ventures: Publications
NUTech Ventures annual report 2018-2019.
An Investigation Of Interpersonal Profiles Of Eating Disorder Characteristics Using The Interpersonal Circumplex, Gabrielle E. Pointon
An Investigation Of Interpersonal Profiles Of Eating Disorder Characteristics Using The Interpersonal Circumplex, Gabrielle E. Pointon
All-Inclusive List of Electronic Theses and Dissertations
Eating disorders are pervasive mental illnesses with varied conceptualizations, etiologies, and treatments including cognitive behavioral and family-based therapies. A number of theories have developed regarding risk factors and personality components of eating disorders, and one receiving recent interest regards interpersonal functioning. Hartmann, Zeeck, and Barrett (2010) hypothesized that interpersonal difficulties may be an underlying core component of eating disorders in males and females. Some research investigating this hypothesis has utilized the interpersonal circumplex, which has suggested that individuals with eating disorders have higher levels of negative interactions with others, lower assertiveness, higher rates of aggressiveness and social anxiety, and deficits …
Out Of Africa: The Ecological Context And Constraints On Early Homo Migration, Kathryn Gwen Sokolowski
Out Of Africa: The Ecological Context And Constraints On Early Homo Migration, Kathryn Gwen Sokolowski
2020 Award Winners
No abstract provided.
Role Of Dyslipidemia On Lipid Metabolism In Maintenance Hemodialysis Patients, Eno Latifi
Role Of Dyslipidemia On Lipid Metabolism In Maintenance Hemodialysis Patients, Eno Latifi
Wayne State University Dissertations
Maintenance hemodialysis (MHD) patients experience various abnormalities such as systemic inflammation (SI), oxidative stress (OS), and dyslipidemia (D). Defined as an imbalance of plasma lipids, lipoproteins, and lipid metabolism enzymes, D has been associated with a rise in morbidity and mortality within ESRD patients due to cardiovascular disease (CVD). However, the contribution of each of these parameters to D is poorly understood; moreover, the impact of the following parameters on dyslipidemia in different ethnicities is unknown. Hence, the objective of this study was to characterize D in a multi-ethnic cohort of ESRD patients. We hypothesized that the degree of dyslipidemia …
Harnessing The Reactivity Of The N-Methyl Diaminobenzoyl Linker To Access C-Terminally Modified And Macrocyclic Peptides, Christine Arbour
Harnessing The Reactivity Of The N-Methyl Diaminobenzoyl Linker To Access C-Terminally Modified And Macrocyclic Peptides, Christine Arbour
Wayne State University Dissertations
This thesis describes the exploration of accessing C-terminally modified and macrocyclic peptides through N-acyl urea (MeNbz) displacement. Prior to this work, the diaminobenzoyl linker was used to access thioesters for native chemical ligation. Only solution-phase displacement of the N-acyl urea with thiol nucleophiles was previously reported.
The N-Me-diaminobenzoyl (MeDbz) linker was initially used to access C-terminal glycine esters, amides, and acids from a single peptide substrate. This led to the total synthesis of Conopressin G and two analogs. The propensity of the C-terminal cysteine residue to undergo epimerization was investigated using this strategy. After optimization, C-terminal cysteine esters, amides, and …
Trna Aminoacylation: New Protein Players And New Reactions, Whitney Noel Wood
Trna Aminoacylation: New Protein Players And New Reactions, Whitney Noel Wood
Wayne State University Dissertations
TRNA AMINOACYLATION: NEW PROTEIN PLAYERS AND NEW REACTIONS
by
WHITNEY N. WOOD
May 2019
Advisor: Dr. Tamara L. Hendrickson
Major: Chemistry (Biochemistry)
Degree: Doctor of Philosophy
Protein translation must usually occur with high accuracy for an organism to survive. However, Helicobacter pylori, Staphylococcus aureus, and many other microorganisms including important human pathogens, lack one or more aminoacyl-tRNA synthetase (aaRS), the enzymes that typically aminoacylate tRNAs for ribosomal translation. These organisms must use an indirect pathway to aminoacylate some tRNAs. Specifically, H. pylori lacks the genes that encode for asparaginyl- and glutaminyl-tRNA synthetases (AsnRS and GlnRS, respectively). Instead, H. pylori uses …
Longitudinal Patterns Of Mexican And Puerto Rican Children’S Asthma Controller Medication Adherence And Acute Healthcare Utilization, Kimberly J. Arcoleo, Collen Mcgovern, Karentjot Kaur, Jill S. Halterman, Jennifer R. Mammen, Hugh Crean, Deepa Rastogi, Jonathan M. Feldman
Longitudinal Patterns Of Mexican And Puerto Rican Children’S Asthma Controller Medication Adherence And Acute Healthcare Utilization, Kimberly J. Arcoleo, Collen Mcgovern, Karentjot Kaur, Jill S. Halterman, Jennifer R. Mammen, Hugh Crean, Deepa Rastogi, Jonathan M. Feldman
College of Nursing Faculty Publications
Rationale: Researchers tend to study Latinos as a single group but recent asthma research confirmed differences among Latino subgroups. Variations in controller medication adherence may be a factor in the observed health disparities between Mexican and Puerto Rican children. Adherence is not a stable phenomenon, however, there is a paucity of data on patterns of adherence, sociodemographic predictors of patterns, and variations in asthma-related acute healthcare utilization by adherence pattern among Latino sub-groups.
Objectives: Identify patterns of inhaled corticosteroid medication adherence over twelve months among Mexican and Puerto Rican children with persistent asthma; examine sociodemographic predictors of adherence …
Life Without Professional Work-Perceptions About One’S Self, Interpersonal Relations And Social Life After Retirement, Ann-Charlotte Dalheim-Englund, Gunilla Carlsson, Maria Nystrom, Catharina Gillsjö, Irene Eriksson, Lina Palmer
Life Without Professional Work-Perceptions About One’S Self, Interpersonal Relations And Social Life After Retirement, Ann-Charlotte Dalheim-Englund, Gunilla Carlsson, Maria Nystrom, Catharina Gillsjö, Irene Eriksson, Lina Palmer
College of Nursing Faculty Publications
The aim of this study is to understand how healthy, older adults in Sweden perceive their life situation after retirement. The study is based on a lifeworld approach, and a phenomenographic method was used. Eighteen participants were interviewed, and data were analysed according to the phenomenographic principle of qualitatively different categories. Two categories were developed. The first category, “perceptions that draw attention inward, towards one’s self”, was further described in three subcategories: Sense of decreased status in society, the desire to keep aging at a distance, and contemplation of one’s own existence. The second category, “perceptions that draw attention outward, …
Development And Preliminary Results Of An Electronic Medical Record (Emr)-Integrated Smartphone Telemedicine Program To Deliver Asthma Care Remotely, Jennifer R. Mammen, James J. Java, Jill Halterman, Marc N. Berliant, Amber Crowley, Sean M. Frey, Marina Reznik, Jonathan M. Feldman, Judith D. Schoonmaker, Kimberly Arcoleo
Development And Preliminary Results Of An Electronic Medical Record (Emr)-Integrated Smartphone Telemedicine Program To Deliver Asthma Care Remotely, Jennifer R. Mammen, James J. Java, Jill Halterman, Marc N. Berliant, Amber Crowley, Sean M. Frey, Marina Reznik, Jonathan M. Feldman, Judith D. Schoonmaker, Kimberly Arcoleo
College of Nursing Faculty Publications
Background: Technology-based interventions that can function within real-world practice and improve outcomes without increasing provider burden are needed, yet few successfully cross the research-to-practice divide. This paper describes the process of developing a clinically-integrated smartphone-telemedicine program for adults with asthma and results from proof-of-concept testing.
Methods: To ensure integration with practice, we used a contextually-grounded intervention development approach and May's implementation theory to design the intervention, with emphasis on systems capabilities and stakeholder needs. The intervention incorporated symptom monitoring by smart phone, smartphone telemedicine visits and self-management training with a nurse, and clinical decision support software, which provided automated calculations …
The Meaning Of Growing Old: A Lifeworld Hermeneutic Study On Existential Matters During The Third Age Of Life, Lina Palmér, Maria Nyström, Gunilla Carlsson, Catharina Gillsjö, Irene Eriksson, Ann-Charlotte Dalheim-Englund
The Meaning Of Growing Old: A Lifeworld Hermeneutic Study On Existential Matters During The Third Age Of Life, Lina Palmér, Maria Nyström, Gunilla Carlsson, Catharina Gillsjö, Irene Eriksson, Ann-Charlotte Dalheim-Englund
College of Nursing Faculty Publications
This study investigates existential matters in the third age of life, which encompasses the years after retirement and ends when extensive support needs emerge in the fourth age. As the theoretical starting point in a lifeworld hermeneutic approach, 18 healthy older adults were interviewed about what it means for them to grow old. The interviews were interpreted according to Gadamer’s principles of openness and Ricoeur’s proposal to provide suggestions on how meaning can be explained. The findings are presented in three interpreted themes: Feeling free, Becoming vulnerable, and Existing in closeness to death. The themes are further interpreted, and a …
Understanding The Genetics Of Asthma And Implications For Clinical Practice, Jennifer R. Mammen, Kimberly Arcoleo
Understanding The Genetics Of Asthma And Implications For Clinical Practice, Jennifer R. Mammen, Kimberly Arcoleo
College of Nursing Faculty Publications
Asthma is one of the most common heritable diseases globally, with variable clinical expression and response to treatment that is attributed to underlying genetic differences. Hundreds of loci on multiple chromosomes are associated with asthma. Although routine genetic screening is not recommended, testing for medication responsiveness might soon play a role in clinical management. Pharmacogenetic research remains early stage but has demonstrated potential for both clinical and cost effectiveness. Furthermore, recognition of clinically apparent asthma phenotypes, the result of genetic and environmental interactions, can help to inform treatment decisions. Phenotypes are divided into two broad categories of atopic and nonatopic …
Associations Between Timing And Quality Of Solid Food Introduction With Infant Weight-For-Length Z-Scores At 12 Months: Findings From The Nurture Cohort, Maya Vadiveloo, Alison Tovar, Truls Østbye, Sara E. Benjamin-Neelon
Associations Between Timing And Quality Of Solid Food Introduction With Infant Weight-For-Length Z-Scores At 12 Months: Findings From The Nurture Cohort, Maya Vadiveloo, Alison Tovar, Truls Østbye, Sara E. Benjamin-Neelon
Nutrition Faculty Publications
This study assesses associations of the timing and quality of solid foods introduced during infancy with weight-for-length (WFL) z-scores at 12 months within the Nurture cohort. Women from North Carolina self-reported sociodemographics, the timing and type of solid food introduction, and reasons for introducing solids; infant anthropometrics were measured every 3 months through 1 year (n = 666). Frequency (0–5x/day) infants consumed fruits and vegetables was used to compute a mean (4–12 months) healthy food score (HFS), and sweets, french fries, snacks, and ice cream was used to compute a mean unhealthy food score (UnHFS). Multivariable-adjusted generalized linear models …
Loss Of Bcaa Catabolism During Carcinogenesis Enhances Mtorc1 Activity And Promotes Tumor Development And Progression, Russell E. Ericksen, Siew Lan Lim, Eoin Mcdonnell, Wai Ho Shuen, Maya Vadiveloo, Phillip J. White, Zhaobing Ding, Royston Kwok, Philip Lee, George K. Radda, Han Chong Toh, Matthew D. Hirschey, Weiping Han
Loss Of Bcaa Catabolism During Carcinogenesis Enhances Mtorc1 Activity And Promotes Tumor Development And Progression, Russell E. Ericksen, Siew Lan Lim, Eoin Mcdonnell, Wai Ho Shuen, Maya Vadiveloo, Phillip J. White, Zhaobing Ding, Royston Kwok, Philip Lee, George K. Radda, Han Chong Toh, Matthew D. Hirschey, Weiping Han
Nutrition Faculty Publications
Tumors display profound changes in cellular metabolism, yet how these changes aid the development and growth of tumors is not fully understood. Here we use a multi-omic approach to examine liver carcinogenesis and regeneration, and find that progressive loss of branched-chain amino acid (BCAA) catabolism promotes tumor development and growth. In human hepatocellular carcinomas and animal models of liver cancer, suppression of BCAA catabolic enzyme expression led to BCAA accumulation in tumors, though this was not observed in regenerating liver tissues. The degree of enzyme suppression strongly correlated with tumor aggressiveness, and was an independent predictor of clinical outcome. Moreover, …
Body Image Dissatisfaction And Disordered Eating Behaviors Among Niu Students, Sara Mattillion
Body Image Dissatisfaction And Disordered Eating Behaviors Among Niu Students, Sara Mattillion
Graduate Research Theses & Dissertations
The purpose of this study was to determine if there was a significant difference in the presence of body image dissatisfaction and disordered eating among NIU college students.
The objectives of the study included: determining if there was a significant difference in the presence of body image dissatisfaction among NIU college students, determine if there was a significant difference in the presence of disordered eating among NIU college students, and to determine if there is a relationship between body image dissatisfaction and disordered eating among NIU college students.
The transition into college and graduate school is challenging and can induce …
Iron Deficiency Anemia And Difficulty Concentrating In A Nationally Representative Sample Of School-Aged Children In The United States., Elizabeth Jennifer Voyles
Iron Deficiency Anemia And Difficulty Concentrating In A Nationally Representative Sample Of School-Aged Children In The United States., Elizabeth Jennifer Voyles
Graduate Research Theses & Dissertations
The worldwide prevalence of iron deficiency anemia (IDA) among school-aged children is estimated to be 40%. Anemia has been associated with varying degrees of impaired cognitive functioning due to iron’s role in maintaining the neurochemical environment of the prefrontal cortex (PFC). However, limited research is available related to the prevalence of IDA and its resulting adverse effects on cognitive functioning in school-aged children in the United States. Data from two National Health and Nutrition Examination Surveys (NHANES) from 2013-2016 were analyzed to assess the relationship between iron deficiency anemia and difficulty concentrating in 1758 children, ages 5-15 years old. Hemoglobin …
A Qualitative Study Of Reflective Supervision From The Supervisee Perspective: An Ecological View, Carla Caringi Barron
A Qualitative Study Of Reflective Supervision From The Supervisee Perspective: An Ecological View, Carla Caringi Barron
Wayne State University Dissertations
The infant mental health (IMH) field has identified reflective supervision (RS) as a clinically-supported, best-practice supervisory strategy to support professionals working with high-risk infants and their families, yet there is a paucity of empirical evidence to corroborate this view. This dissertation used a qualitative, cross-sectional, grounded theory design to investigate supervisee perspectives of RS. Semi-structured focus groups and individual interviews with 50 IMH professionals who were receiving reflective supervision were collected and analyzed with the goal of developing a deeper understanding of how supervisees operationalized RS and whether and how it impacted outcomes. Supervisees described essential components of RS as …
Multiple Dimensions And Correlates Of Fatigue In Individuals On Hemodialysis: A Quantitative Study, Bincy Joshwa
Multiple Dimensions And Correlates Of Fatigue In Individuals On Hemodialysis: A Quantitative Study, Bincy Joshwa
Wayne State University Dissertations
Background: Fatigue is present in individuals on Hemodialysis (HD). Evidence on fatigue in HD are limited by focus on unidimensional aspect of fatigue, flawed unidimensional tools, lack of objective measures, and variability in the correlates of fatigue. Purpose: To examine severity and trajectory pattern of fatigue; delineate influencing physiological and situational factors pre-dialysis and post-dialysis. Theoretical Framework: The Theory of Unpleasant Symptoms was used to guide the study. Methodology: A descriptive, correlational, before-after design was utilized. Measures were Piper Fatigue Scale (PFS)-12, Patient Reported Outcomes Measurement Information Systems (PROMIS)-Fatigue, Charlson Comorbidity Index and six-minute walk test (6MWT). Adults, cognitively intact …
Influence Of Side Chain Conformation On The Mechanism(S) Of Glycosylation Reactions; Investigation Of Sialidation Reaction Mechanism(S) By Kinetic Studies, Harsha Chandhana Amarasekara
Influence Of Side Chain Conformation On The Mechanism(S) Of Glycosylation Reactions; Investigation Of Sialidation Reaction Mechanism(S) By Kinetic Studies, Harsha Chandhana Amarasekara
Wayne State University Dissertations
Glycosylation, being the key reaction of glycobiology and carbohydrate chemistry, demands robust and stereoselective glycosylation methods. The rational development of such methods necessitates knowledge of the glycosylation reaction mechanism and the factors influencing glycosylation reactions. The work discussed in this dissertation is focused on studying glycosylation reaction mechanisms and exploring the key factors influencing them.
Chapter one reviews the background to the research, starting with a brief introduction of the significance of carbohydrates as structural and energy-storage materials. The significance of cell surface carbohydrates and their roles in communication and related processes are discussed along with examples of their applications …
The Disproportionate Burden Of Asthma By Race, Sex, Income And Education, Lisa Elizabeth Stack
The Disproportionate Burden Of Asthma By Race, Sex, Income And Education, Lisa Elizabeth Stack
Wayne State University Dissertations
This paper seeks to understand the relationship of county level median air quality with adult asthma risk, and the disproportional adult asthma risk by sex, race, income and education, controlling for individual and county effects. The specific objectives of this work are to answer the following questions: 1) What is the difference exposure of the median AQI by race, controlling for county and individual effects? 2) What is the difference in exposure of the median AQI by sex, controlling for county and individual effects? 3) What is the difference in exposure of the median AQI by education, controlling for county …
The Role Of The Cell-Surface Protease Tmprss13 In Colorectal Cancer, Fausto Alexander Varela
The Role Of The Cell-Surface Protease Tmprss13 In Colorectal Cancer, Fausto Alexander Varela
Wayne State University Dissertations
Colorectal cancer (CRC) is one of the most common and deadly cancers in both men and women in the United States. Extracellular proteolysis is often dysregulated in cancer including (CRC), resulting in degradation of extracellular matrix, as well as cleavage, processing, or shedding of cell adhesion molecules, growth factors, and cytokines. Several members of the type II transmembrane serine protease (TTSP) family have been shown to play critical roles in cancer progression; however, many family members have not yet been characterized in malignancy. We identified TMPRSS13 transcript to be upregulated in CRC compared to normal colon. This increase was confirmed …
Diffusion Of Gold Nanoparticles Within Polymer Solutions And Gels, Kavindya Kumari Senanayake R W H
Diffusion Of Gold Nanoparticles Within Polymer Solutions And Gels, Kavindya Kumari Senanayake R W H
Wayne State University Dissertations
Soft matter is a subfield of condensed matter physics including systems, such as polymers, colloidal dispersions, liquid crystals, surfactants. Understanding their interaction and dynamics is essential for many interdisciplinary fields of study as well as important for technological advancements. We used gold nanoparticles (AuNPs) to investigate the length-scale dependent dynamics in dilute, semidilute, entangled polymer solutions and gels. Two-photon fluctuation correlation spectroscopy (FCS) technique was used to investigate the translation diffusion coefficient of AuNPs. For polymer solutions, we found that existing hydrodynamic and obstruction models are inadequate to describe the size dependence of the particle diffusion coefficient. Within entangled Poly …
Mutation Update For The Satb2 Gene, Yuri A. Zarate, R. Caffrey, Et Al
Mutation Update For The Satb2 Gene, Yuri A. Zarate, R. Caffrey, Et Al
Pharmacy Practice and Clinical Research Faculty Publications
SATB2‐associated syndrome (SAS) is an autosomal dominant neurodevelopmental disorder caused by alterations in the SATB2 gene. Here we present a review of published pathogenic variants in the SATB2 gene to date and report 38 novel alterations found in 57 additional previously unreported individuals. Overall, we present a compilation of 120 unique variants identified in 155 unrelated families ranging from single nucleotide coding variants to genomic rearrangements distributed throughout the entire coding region of SATB2. Single nucleotide variants predicted to result in the occurrence of a premature stop codon were the most commonly seen (51/120 = 42.5%) followed by …
Colloidal Dynamics Within Polymer Solutions And Complex Fluids, Namita Shokeen
Colloidal Dynamics Within Polymer Solutions And Complex Fluids, Namita Shokeen
Wayne State University Dissertations
Soft matter is a subfield of condensed matter physics that includes the study of colloidal dynamics. This is important in multidisciplinary fields for technological and medical advancements. My research focused on quantifying the dynamics of nano and micron-sized particles within various media using two-photon fluorescence correlation spectroscopy (FCS) and differential dynamic microscopy (DDM). FCS is a single photon sensitive technique that detects spontaneous fluctuations in fluorescence during dynamical processes over time while DDM used optical microscopy to analyze the colloidal motion in Fourier space. The diffusion coefficient (D) of 25 nm radii particles within aqueous entangled solutions of polyethylene oxide …
Nonadiabatic Dynamics: A Semiclassical Approach, Ruixi Wang
Nonadiabatic Dynamics: A Semiclassical Approach, Ruixi Wang
Wayne State University Dissertations
Nonadiabatic dynamics has been an essential part of quantum chemistry since the 1930’s. Nonadiabatic effects play a crucial role in photo-physical and photo-chemical reactions for both small and large molecules in both gas and condensed phases. Modeling dynamics of photoinduced reactions has been a new frontier of chemistry. Many dynamical phenomena, such as intersystem crossing, non-radiative relaxation, and charge energy transfer, require a nonadiabatic description which incorporates transitions between electronic states.
In Chapter 2, the property of scattering region in the semiclassical limit is investigated. We suggest that a nuclear wavepacket close enough to the conical intersection will propagate ballistically …
Force Field Optimization, Advanced Sampling, And Free Energy Methods With Gpu-Optimized Monte Carlo (Gomc) Software, Mohammad Soroush Barhaghi
Force Field Optimization, Advanced Sampling, And Free Energy Methods With Gpu-Optimized Monte Carlo (Gomc) Software, Mohammad Soroush Barhaghi
Wayne State University Dissertations
In this work, to address the sampling problem for systems at high densities and low temperatures, a generalized identity exchange algorithm is developed for grand canonical Monte Carlo simulations. The algorithm, referred to as Molecular Exchange Monte Carlo (MEMC), is implemented in the GPU-Optimized Monte Carlo (GOMC) software and may be applied to multicomponent systems of arbitrary molecular topology, and provides significant enhancements in the sampling of phase space over a wide range of compositions and temperatures. Three different approaches are presented for the insertion/deletion of the large molecules, and the pros and cons of each method are discussed. Next, …
Self-Delivery Drug Amphiphilies In Chemotherapy And Immunotherapy, Jingchao Xi
Self-Delivery Drug Amphiphilies In Chemotherapy And Immunotherapy, Jingchao Xi
Wayne State University Dissertations
Eliminating the need for external delivery systems, self-delivery drug amphiphiles represent a simple yet effective approach designed to overcome the various biological barriers for drug delivery. The ability to program the molecular structures and the physicochemical properties, which control the interactions between the drug amphiphiles and their biological surroundings has attracted significant research interests. In this work, we constructed several amphiphilic drugs including chemotherapeutic and immunotherapeutic agents. These amphiphiles exhibited interesting interactions with their biological surroundings. Amphiphiles self-assemble into spherical micelle structures in aqueous solution. However, in the presence of complexed biological fluids, they also possess a strong affinity toward …