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Articles 10321 - 10350 of 32179
Full-Text Articles in Entire DC Network
Treatment Of Down Syndrome-Associated Arthritis With Jak Inhibition., Jordan T. Jones
Treatment Of Down Syndrome-Associated Arthritis With Jak Inhibition., Jordan T. Jones
Manuscripts, Articles, Book Chapters and Other Papers
Down syndrome (DS) results from a trisomy of chromosome 21, which causes immune dysregulation that leads to hyperactivation of interferon and Janus kinase (JAK) signaling. This results in complex medical abnormalities in the immune system and an increase in autoimmune and autoinflammatory conditions such as down syndrome-associated arthritis (DA). DA is an aggressive, destructive, inflammatory arthritis that is easily misdiagnosed and difficult to treat. Treatment commonly includes immunosuppressive therapy, but these are often associated with adverse effects and ineffectiveness. This case report outlines a 6-year-old male with DA that was successfully treated with the JAK inhibitor tofacitinib. Due to the …
“A Very Crushable, Kissable Girl": Queer Love And The Invention Of The Abnormal Girl Among College Women In The Gilded Age And Progressive Era, Wendy L. Rouse
“A Very Crushable, Kissable Girl": Queer Love And The Invention Of The Abnormal Girl Among College Women In The Gilded Age And Progressive Era, Wendy L. Rouse
Faculty Research, Scholarly, and Creative Activity
Young women growing up in the Gilded Age and Progressive Era increasingly found their relationships subject to scrutiny as doctors, parents, teachers, and school administrators began to worry about the so-called abnormal girl. Attempts to suppress the culture of crushes and romantic friendships between young women reflected these larger cultural anxieties about their relationships. But, as notions of normative girlhood began to form, this intense scrutiny of their relationships had a significant impact on their everyday lives. The young women who were navigating this scientific and cultural shift developed a range of innovative strategies from subversively concealing their relationships to …
Genetic Dissection And Qtl Pyramiding To Enhance Salinity Tolerance In Rice (Oryza Sativa L.), Sandeep Chapagain
Genetic Dissection And Qtl Pyramiding To Enhance Salinity Tolerance In Rice (Oryza Sativa L.), Sandeep Chapagain
LSU Doctoral Dissertations
Salinity is emerging as a major threat to rice production worldwide due to climate change and anthropogenic sources. We performed three different population development approaches using exotic salt tolerant donors in US rice backgrounds to identify the salt tolerant QTLs/genes and tolerant breeding lines. First approach involved development of a biparental introgression lines (ILs) population by utilizing a salinity tolerant donor ‘TCCP’ in an elite rice cultivar ‘Cheniere’ background and mapping of QTLs at germination, seedling, and reproductive stages A total of seven QTLs for five germination traits, 16 QTLs for seven seedling stage traits, and 30 QTLs for ten …
The Anatomy Of Human Occupation, Jennifer K. Fortuna
The Anatomy Of Human Occupation, Jennifer K. Fortuna
The Open Journal of Occupational Therapy
Dr. Emily Balog, PhD., OTR/L, ECHM, an occupational therapy professor and artist based in New Jersey, provided the cover art for the Summer 2022 edition of The Open Journal of Occupational Therapy (OJOT). “The Knitting Brain” is an 11” x 15” painting made from watercolors. The inspiration for this painting came from years of experience working with individuals with head injury, stroke, and mental illness. The piece is from her Anatomy of Human Occupation series. This collection of paintings is a unique and authentic representation of Dr. Balog’s love of the human body and the healing power of occupation. Dr. …
Increasing Occupational Engagement By Addressing Psychosocial And Occupational Factors Of Chronic Pain: A Case Report, John V. Rider, Monica C. Tay
Increasing Occupational Engagement By Addressing Psychosocial And Occupational Factors Of Chronic Pain: A Case Report, John V. Rider, Monica C. Tay
The Open Journal of Occupational Therapy
Background: Chronic pain can significantly disrupt occupational engagement through physical, psychological, and social domains. Because pain is a subjective experience influenced by numerous factors, it has the capacity to become increasingly complex. Evidence supports addressing chronic pain through a biopsychosocial approach and promoting health and well-being through occupational engagement.
Method: This case report describes the implementation of psychosocial and occupation-focused assessments and interventions for a 68-year-old client with chronic pain and increased symptoms of depression, anxiety, and pain catastrophizing. The use of an occupation-focused time-use assessment (Occupational Experience Profile), psychosocial assessments, and pain assessments guided intervention development. Occupational …
Occupational Therapy’S Psychosocial Role For Young Children Transitioning Out Of Foster Care, Patrick J. Walker, Bryan M. Gee, Sharon Leonard
Occupational Therapy’S Psychosocial Role For Young Children Transitioning Out Of Foster Care, Patrick J. Walker, Bryan M. Gee, Sharon Leonard
The Open Journal of Occupational Therapy
Background: Unmet needs for children in the foster care system lead to hardships with social participation, healthy relationships, and occupational engagement. Despite an understanding of these needs, there is minimal research on occupational therapy’s role for young children transitioning from foster care back to their biological parents.
Method: A single case report was completed via occupational-based interventions focused on psychosocial development, such as emotional regulation and appropriate social skills. All nine interventions were intended to be provided via 45-min individual treatment sessions followed by biological parent coaching for 15 min with strategies such as role-playing, sensory techniques, and trauma-informed …
Retention By Program Fall 2022, Southwestern Oklahoma State University
Retention By Program Fall 2022, Southwestern Oklahoma State University
Student Outcomes
This is a Student Outcome and Retention Report produced by the SWOSU Office of Institutional Research.
Degree Outcomes By Program 2021-22, Southwestern Oklahoma State University
Degree Outcomes By Program 2021-22, Southwestern Oklahoma State University
Student Outcomes
This is a Student Outcome and Retention Report produced by the SWOSU Office of Institutional Research.
Spartan Daily, July 15, 2022, San Jose State University, School Of Journalism And Mass Communications
Spartan Daily, July 15, 2022, San Jose State University, School Of Journalism And Mass Communications
Spartan Daily, 2022
No abstract provided.
Work Environment: Leadership, Communication, And Autonomy. The Perception Of Work Among Polish Employees During Turbulent Time Of Covid-19 Pandemic, Monika Sady, Piotr Sedlak
Work Environment: Leadership, Communication, And Autonomy. The Perception Of Work Among Polish Employees During Turbulent Time Of Covid-19 Pandemic, Monika Sady, Piotr Sedlak
European Management Studies
Purpose: The article focuses on the assessment of knowledge workers’ relation with superiors, internal communication, perceived autonomy and feeling of appreciation. The goal of the article is also to extend current knowledge of the perception of cooperation between employees. The authors were able to identify interdependencies among the researched variables and the impact of COVID-19 on peoples’ professional situation. Design/methodology/approach: The article presents the results of a CAWI survey conducted on a large sample of 2778 specialists and managers in Poland. The researchers used the purposive sampling method to reach the population of white-collar workers who experienced remote work or …
The Influence Of Industry 4.0 Technology On The Organizational Culture Of Companies, Agnieszka Pol
The Influence Of Industry 4.0 Technology On The Organizational Culture Of Companies, Agnieszka Pol
European Management Studies
Purpose: The purpose of the article is to identify and assess the impact of key technologies of the Industry 4.0 era on the organizational culture of companies. Design/methodology/approach: The influence of the main Industry 4.0 era technologies on characteristic organizational culture traits and key values respected in companies was explored on the basis of research-related literature supplemented by empirical studies. The studies examined the influence of selected technologies characteristic of the Industry 4.0 era. Findings: The results served as a foundation for identifying models that characterize the influence of Industry 4.0 technologies on the organizational culture of small, medium, and …
Scientific Misinformation In The Light Of The Smart World And Smart Organizations. Imperatives And Challenges, Joanna Żukowska, Agnieszka Mikołajewska, Katarzyna Staniszewska
Scientific Misinformation In The Light Of The Smart World And Smart Organizations. Imperatives And Challenges, Joanna Żukowska, Agnieszka Mikołajewska, Katarzyna Staniszewska
European Management Studies
Purpose: The purpose of the article is to focus on the topic of scientific misinformation, addressing key concepts and related issues covered over the last decade in publications in the following databases: Emerald, Ebsco, and Springer. The authors attempt to answer the question on the causes of the emergence of fake science and draw attention to the consequences of pseudoscience in the smart world shaped by technological advances in the fourth industrial revolution. As a practical premise, the article discusses the methods of combating pseudoscience and refers to the measures undertaken in this matter. Design/methodology/approach: The method of desk research; …
Survival Of The Fattest: How Body Fat And Migration Influence Survival In Highly Seasonal Environments, Kristin Denryter, Mary M. Conner, Thomas R. Stephenson, David W. German, Kevin L. Monteith
Survival Of The Fattest: How Body Fat And Migration Influence Survival In Highly Seasonal Environments, Kristin Denryter, Mary M. Conner, Thomas R. Stephenson, David W. German, Kevin L. Monteith
Wildland Resources Faculty Publications
1. Energy stores and migration are important adaptations for animals in seasonal environments, but their roles may vary relative to an animal's endogenous and exogenous environment. In partially migratory populations, migrants and residents experience different seasonal environments; thus, the influence of energy stores on survival may differ relative to migratory tactic, with potential consequences to survival and fitness.
2. Using data from Sierra Nevada bighorn sheep (Ovis canadensis sierrae; hereafter, Sierra bighorn), we tested the hypothesis that body fat (energy stores) buffers animals against their environment, but that buffering capacity differs across environments experienced by high-elevation residents (using …
Hyaluronic Acid: Its Versatile Use In Ocular Drug Delivery With A Specific Focus On Hyaluronic Acid-Based Polyelectrolyte Complexes., Saoirse Casey-Power, Richie Ryan, Gautam Behl, Peter Mcloughlin, Mark Byrne, Laurence Fitzhenry
Hyaluronic Acid: Its Versatile Use In Ocular Drug Delivery With A Specific Focus On Hyaluronic Acid-Based Polyelectrolyte Complexes., Saoirse Casey-Power, Richie Ryan, Gautam Behl, Peter Mcloughlin, Mark Byrne, Laurence Fitzhenry
Henry M. Rowan College of Engineering Departmental Research
Extensive research is currently being conducted into novel ocular drug delivery systems (ODDS) that are capable of surpassing the limitations associated with conventional intraocular anterior and posterior segment treatments. Nanoformulations, including those synthesised from the natural, hydrophilic glycosaminoglycan, hyaluronic acid (HA), have gained significant traction due to their enhanced intraocular permeation, longer retention times, high physiological stability, inherent biocompatibility, and biodegradability. However, conventional nanoformulation preparation methods often require large volumes of organic solvent, chemical cross-linkers, and surfactants, which can pose significant toxicity risks. We present a comprehensive, critical review of the use of HA in the field of ophthalmology and …
Holy Cross Magazine Vol. 56, No. 3, Summer 2022, College Of The Holy Cross
Holy Cross Magazine Vol. 56, No. 3, Summer 2022, College Of The Holy Cross
Holy Cross Magazine
Integrated Science Complex Named for Anthony Fauci, M.D., ’62, Hon. ’87
Returning for his 60th reunion, the nation’s public health leader reflected on the impact of his Holy Cross education.
By Michael Bonner
Worcester Black History Trail Opens as Community Lauds Holy Cross Faculty Member
Senior lecturer Thomas Doughton credited as one of the sparks that led to its long-anticipated creation and debut.
By Michael Bonner
New Whall Chair Will Continue Fostering Lifelong Student-Faculty Bonds
$2.6 million gift establishes Helen M. Whall Chair in Race, Gender and Social Justice and a biannual Shakespeare lecture series.
By Michael Bonner
The Jesuits …
A Method For Estimating Songbird Abundance With Drones, Andrew M. Wilson, Darren Glass, Marisa A. Immordino, Precious S. Ozoh, Lauren Sherman, Mckenzie D. Somers
A Method For Estimating Songbird Abundance With Drones, Andrew M. Wilson, Darren Glass, Marisa A. Immordino, Precious S. Ozoh, Lauren Sherman, Mckenzie D. Somers
Environmental Studies Faculty Publications
Using drones to conduct airborne bioacoustics surveys is a potentially useful new way to estimate the abundance of vocal bird species. Here we show that by using two audio recorders suspended from a quadcopter drone it is possible to estimate distances to birds with precision. In an experimental test, the mean error of our estimated distances to a broadcast song across 11 points between 0 and 100 m away was just 3.47 m. In field tests, we compared 1 min airborne counts with 5 min terrestrial counts at 34 count locations. We found that the airborne counts yielded similar data …
Neuroanatomical And Environmental Correlates Of Psychopathy Subtypes In Incarcerated Youth And Implications For Recidivism, Devin Marie Ulrich
Neuroanatomical And Environmental Correlates Of Psychopathy Subtypes In Incarcerated Youth And Implications For Recidivism, Devin Marie Ulrich
Psychology ETDs
Researchers have described subtypes of psychopathy including a primary “constitutional” variant influenced largely by biological factors, and a secondary variant “acquired” through environmental factors (e.g., trauma) and associated with elevated internalizing symptoms. This study used latent profile analysis (LPA) in a sample of 297 juvenile male offenders to identify subgroups of incarcerated youth, based on level of psychopathic traits and anxiety, as measured by the Psychopathy Checklist: Youth Version (PCL:YV) and Multidimensional Anxiety Scale for Children (MASC), respectively, and explore environmental and neural correlates of resulting groups. Two groups were identified that differed in psychopathic trait level, experience of trauma, …
Stochastic Optimal Shared Control With Non-Gaussian Processes, Paul Onor
Stochastic Optimal Shared Control With Non-Gaussian Processes, Paul Onor
Electrical and Computer Engineering ETDs
In this paper, we propose an approach for shared control of a planar quadrotor that allows for non-Gaussian disturbance in the model and non-Gaussian variation in the pilot's control actions. We do this by constructing empirical characteristic functions for the state, inputs, and disturbance using demonstrations by a human expert. These are then used to make predictions of future states and of the system disturbance, using the first and second moments of the empirical characteristic function to estimate the mean and variance of these processes. With this method, we can extend assumptions from additive white Gaussian noise to any real-valued …
Cryo-Em Structure Of The Human Kv3.1 Channel Reveals Gating Control By The Cytoplasmic T1 Domain, Gamma Chi, Qiansheng Liang, Akshay Sridhar, John B Cowgill, Kasim Sader, Mazdak Radjainia, Pu Qian, Pablo Castro-Hartmann, Shayla Venkaya, Nanki Kaur Singh, Gavin Mckinley, Alejandra Fernandez-Cid, Shubhashish M M Mukhopadhyay, Nicola A Burgess-Brown, Lucie Delemotte, Manuel Covarrubias, Katharina L Dürr
Cryo-Em Structure Of The Human Kv3.1 Channel Reveals Gating Control By The Cytoplasmic T1 Domain, Gamma Chi, Qiansheng Liang, Akshay Sridhar, John B Cowgill, Kasim Sader, Mazdak Radjainia, Pu Qian, Pablo Castro-Hartmann, Shayla Venkaya, Nanki Kaur Singh, Gavin Mckinley, Alejandra Fernandez-Cid, Shubhashish M M Mukhopadhyay, Nicola A Burgess-Brown, Lucie Delemotte, Manuel Covarrubias, Katharina L Dürr
Department of Neuroscience Faculty Papers
Kv3 channels have distinctive gating kinetics tailored for rapid repolarization in fast-spiking neurons. Malfunction of this process due to genetic variants in the KCNC1 gene causes severe epileptic disorders, yet the structural determinants for the unusual gating properties remain elusive. Here, we present cryo-electron microscopy structures of the human Kv3.1a channel, revealing a unique arrangement of the cytoplasmic tetramerization domain T1 which facilitates interactions with C-terminal axonal targeting motif and key components of the gating machinery. Additional interactions between S1/S2 linker and turret domain strengthen the interface between voltage sensor and pore domain. Supported by molecular dynamics simulations, electrophysiological and …
Drivers Of Spatiotemporal Eukaryote Plankton Distribution In A Trans-Basin Water Transfer Canal In China, Yuying Li, Faisal Hayat Khan, Jiamin Wu, Yun Zhang, Yeqing Jiang, Xiaonuo Chen, Yinlei Yao, Yangdong Pan, Xuemei Han
Drivers Of Spatiotemporal Eukaryote Plankton Distribution In A Trans-Basin Water Transfer Canal In China, Yuying Li, Faisal Hayat Khan, Jiamin Wu, Yun Zhang, Yeqing Jiang, Xiaonuo Chen, Yinlei Yao, Yangdong Pan, Xuemei Han
Environmental Science and Management Faculty Publications and Presentations
Planktonic eukaryotes are important components of aquatic ecosystems, and analyses of the whole eukaryotic planktonic community composition and function have far-reaching significance for water resource management. We aimed to understand the spatiotemporal variation and drivers of eukaryotic plankton distribution in the Middle Route Project of the South-to-North Water Diversion in Henan Province, China. Specifically, we examined planktonic assemblages and water quality at five stations along the canal and another one located before the dam in March, June, September, and December 2019. High-throughput sequencing revealed that the eukaryotic plankton community was primarily composed of 53 phyla, 200 genera, and 277 species, …
Computational, Synthetic And Spectroscopic Studies On Donor Acceptor Transition Metal Complexes, Ranjana Dangi
Computational, Synthetic And Spectroscopic Studies On Donor Acceptor Transition Metal Complexes, Ranjana Dangi
Chemistry and Chemical Biology ETDs
Fundamental advances in our ability to design and construct electronic components at the nanoscale will require new design paradigms. One proposed nanoscale electronic component is the molecular rectifier. Molecular and molecule-based electronic components are advantageous due to their ease of synthetic manipulation, and the fact that the size dimensions of molecules are inherently at the nanoscale (0.5 - 3nm). Our group has shown how the Donor-Bridge-Acceptor biradical approach can be used to derive key structure-property relationships that allow insight into the choice of bridge fragments for molecular rectification by using constitutional isomers of the donor-bridge-acceptor biradical (NN-Th-Py-SQ) (S=1/2 ortho-semiquinonate, …
The Roles Of Epithelial–Mesenchymal Plasticity In Tumor Heterogeneity, Metastasis, And Patient Survival In Breast Cancer, Meredith Septer Brown
The Roles Of Epithelial–Mesenchymal Plasticity In Tumor Heterogeneity, Metastasis, And Patient Survival In Breast Cancer, Meredith Septer Brown
Dartmouth College Ph.D Dissertations
The Epithelial-to-Mesenchymal transition, a critical cellular process in development, is frequently co-opted by solid tumors to promote invasion and metastasis. In particular, the hybrid or intermediate EMT state, possessing both epithelial and mesenchymal characteristics, is associated with increased cancer stemness and plasticity. Similarly, intra-tumoral heterogeneity in solid tumors, in particular breast cancer, is associated with poor prognosis, tumor growth, proliferation, drug resistance, and metastasis. We sought to understand the link between the generation of intra-tumoral heterogeneity and the intermediate EMT state and their impact on tumor progression and patient prognosis. As part of my thesis work, I developed a model …
Cranial Base Synchondrosis: Chondrocytes At The Hub, Shawn A Hallett, Wanida Ono, Renny T Franceschi, Noriaki Ono
Cranial Base Synchondrosis: Chondrocytes At The Hub, Shawn A Hallett, Wanida Ono, Renny T Franceschi, Noriaki Ono
Faculty, Staff and Student Publications
The cranial base is formed by endochondral ossification and functions as a driver of anteroposterior cranial elongation and overall craniofacial growth. The cranial base contains the synchondroses that are composed of opposite-facing layers of resting, proliferating and hypertrophic chondrocytes with unique developmental origins, both in the neural crest and mesoderm. In humans, premature ossification of the synchondroses causes midfacial hypoplasia, which commonly presents in patients with syndromic craniosynostoses and skeletal Class III malocclusion. Major signaling pathways and transcription factors that regulate the long bone growth plate-PTHrP-Ihh, FGF, Wnt, BMP signaling and Runx2-are also involved in the cranial base synchondrosis. Here, …
Olfactory Detection Of Viruses Shapes Brain Immunity And Behavior, Aurora Kraus
Olfactory Detection Of Viruses Shapes Brain Immunity And Behavior, Aurora Kraus
Biology ETDs
Olfactory sensory neurons (OSNs) directly contact the environment and are
exposed to pathogens, such as viruses. When OSNs detect a virus, they coordinate antiviral immune responses locally to stop virus progression into the brain, termed the central nervous system (CNS). For example, in COVID-19 patients the SARS-CoV-2 virus replicates in the olfactory epithelium resulting in loss of olfaction, yet viral presence in the CNS is rare. However, neuronal detection of a virus by OSNs may send electrical signals to the CNS via the olfactory bulb (OB) and shape our CNS. Because the OB is the nexus between the pathogen exposed …
July 15, 2022 Ereporter, University Of Alabama At Birmingham
July 15, 2022 Ereporter, University Of Alabama At Birmingham
eReporter (campus newsletter)
No abstract provided.
Psychosocial And Neuroprediction Of Criminal Recidivism In A Sample Of Adult Female Offenders, Bethany G. Edwards
Psychosocial And Neuroprediction Of Criminal Recidivism In A Sample Of Adult Female Offenders, Bethany G. Edwards
Psychology ETDs
Recidivism is costly and damaging to society. Despite the narrowing gender gap in the criminal justice system, research on female recidivism falls behind that in males. Biopsychosocial theories suggest a combination of psychosocial and neurobiological factors likely promotes criminal risk in females. This study examined the utility of various risk factors in predicting recidivism in female offenders (n = 298). Results highlight specific psychosocial risk factors (i.e., impulsive/antisocial psychopathic traits, incarceration history, substance use, education, and age) that were especially helpful in identifying females at elevated risk. A particularly novel aspect of this study was incorporation of structural and functional …
Healthcare Iot System And Network Design, Halil Ibrahim Deniz
Healthcare Iot System And Network Design, Halil Ibrahim Deniz
USF Tampa Graduate Theses and Dissertations
The developing IoT concept offers many opportunities to service providers in the medical field. However, the functionality of the developed systems is increasing day by day, and it brings many different problems. One of the most important problems is the transmission of biomedical data of real-time monitoring systems to the medical server with the least delay. Network architectures are changing to meet the changing needs of densely connected devices, and “computing at the edge” is the new architectural approach emerging in IoT networks. This architecture is more dynamic than computation in the cloud because it enables data processing at each …
Impairing Proliferation Of Glioblastoma Multiforme With Cd44+ Selective Conjugated Polymer Nanoparticles, Dorota Lubanska, Sami Alrashed, Gage T. Mason, Fatima Nadeem, Angela Awada, Mitchell Dipasquale, Alexandra Sorge, Aleena Malik, Monika Kojic, Mohamed A. R Soliman, Ana C. De Carvalho, Abdalla Shamisa, Swati Kulkarni, Drew Marquardt, Lisa A. Porter, Simon Rondeau-Gagné
Impairing Proliferation Of Glioblastoma Multiforme With Cd44+ Selective Conjugated Polymer Nanoparticles, Dorota Lubanska, Sami Alrashed, Gage T. Mason, Fatima Nadeem, Angela Awada, Mitchell Dipasquale, Alexandra Sorge, Aleena Malik, Monika Kojic, Mohamed A. R Soliman, Ana C. De Carvalho, Abdalla Shamisa, Swati Kulkarni, Drew Marquardt, Lisa A. Porter, Simon Rondeau-Gagné
Neurosurgery Articles
Glioblastoma is one of the most aggressive types of cancer with success of therapy being hampered by the existence of treatment resistant populations of stem-like Tumour Initiating Cells (TICs) and poor blood-brain barrier drug penetration. Therapies capable of effectively targeting the TIC population are in high demand. Here, we synthesize spherical diketopyrrolopyrrole-based Conjugated Polymer Nanoparticles (CPNs) with an average diameter of 109 nm. CPNs were designed to include fluorescein-conjugated Hyaluronic Acid (HA), a ligand for the CD44 receptor present on one population of TICs. We demonstrate blood-brain barrier permeability of this system and concentration and cell cycle phase-dependent selective uptake …
Interfacing Computational Techniques With Synthetic And Spectroscopic Methods For Research And Education, Nicole Annette Miller
Interfacing Computational Techniques With Synthetic And Spectroscopic Methods For Research And Education, Nicole Annette Miller
USF Tampa Graduate Theses and Dissertations
Quantum Mechanics (QM) is a powerful tool in computational chemistry with a wide range of applications in both research and education. More and more, the scientific community is tackling research questions of increasing difficulty with an interdisciplinary approach between experimental and computational chemistry. QM methods are now developed to a point where computation can accurately predict chemical properties related to structure and function such as potential energy surfaces (PES), natural bond order analysis (NBO), nuclear magnetic resonance (NMR), and electronic circular dichroism (ECD). Herein, QM methods will be applied to research in peptidomimetics through PES and NBO calculations (Chapter 2 …