Digital Commons Network^™

Fmr1 Mutation Alters The Early Development Of Sensory Coding And Hunting And Social Behaviors In Larval Zebrafish, Shuyu I Zhu, Michael H Mccullough, Zac Pujic, Jordan Sibberas, Biao Sun, Thomas Darveniza, Bianca Bucknall, Lilach Avitan, Geoffrey J Goodhill

2020-Current year OA Pubs

Autism spectrum disorders (ASDs) are developmental in origin; however, little is known about how they affect the early development of behavior and sensory coding. The most common inherited form of autism is Fragile X syndrome (FXS), caused by a mutation in

Benchmarking The Generalizability Of Brain Age Models: Challenges Posed By Scanner Variance And Prediction Bias, Robert J Jirsaraie, Tobias Kaufmann, Vishnu Bashyam, Guray Erus, Joan L Luby, Lars T Westlye, Christos Davatzikos, Deanna M Barch, Aristeidis Sotiras

2020-Current year OA Pubs

Machine learning has been increasingly applied to neuroimaging data to predict age, deriving a personalized biomarker with potential clinical applications. The scientific and clinical value of these models depends on their applicability to independently acquired scans from diverse sources. Accordingly, we evaluated the generalizability of two brain age models that were trained across the lifespan by applying them to three distinct early-life samples with participants aged 8-22 years. These models were chosen based on the size and diversity of their training data, but they also differed greatly in their processing methods and predictive algorithms. Specifically, one brain age model was …

Decreasing Mutant Atxn1 Nuclear Localization Improves A Spectrum Of Sca1-Like Phenotypes And Brain Region Transcriptomic Profiles, Hillary P Handler, Lisa Duvick, Jason S Mitchell, Marija Cvetanovic, Molly Reighard, Alyssa Soles, Kathleen B Mather, Orion Rainwater, Shannah Serres, Tessa Nichols-Meade, Stephanie L Coffin, Yun You, Brian L Ruis, Brennon O'Callaghan, Christine Henzler, Huda Y Zoghbi, Harry T Orr

Duncan NRI Faculty and Staff Publications

Spinocerebellar ataxia type 1 (SCA1) is a dominant trinucleotide repeat neurodegenerative disease characterized by motor dysfunction, cognitive impairment, and premature death. Degeneration of cerebellar Purkinje cells is a frequent and prominent pathological feature of SCA1. We previously showed that transport of ATXN1 to Purkinje cell nuclei is required for pathology, where mutant ATXN1 alters transcription. To examine the role of ATXN1 nuclear localization broadly in SCA1-like disease pathogenesis, CRISPR-Cas9 was used to develop a mouse with an amino acid alteration (K772T) in the nuclear localization sequence of the expanded ATXN1 protein. Characterization of these mice indicates that proper nuclear localization …

Assessing Burnout And Well-Being In Higher Education Health Science Faculty, Kristen Mchenry, Megan Koster, Gen Ludwig, Yong Gao, Jennifer Eichmeyer

Respiratory Therapy Faculty Publications and Presentations

This study aimed to examine and compare the extent of burnout among health science faculty at a higher education institution and their self-reported perception of well-being during the COVID-19 pandemic. The design of the study was cross-sectional, descriptive survey research. An electronic questionnaire was developed to measure the constructs of burnout and well-being. Validated instruments used in the survey included the Oldenburg Burnout Inventory (OLBI) and the World Health Organization-5 Well-being Index. The Qualtrics ^® platform was used to distribute the survey to all full-time faculty within the College of Health Sciences. 45 respondents from nursing, community and environmental health, …

No. 06: Incomplete Documentation, Isolation And Food Security Among Central American Migrants In Mexico City, Tiana Bakić Hayden

Migration and Food Security (MiFOOD) Network

This paper examines some of the factors that contribute to food insecurity among the growing populations of Central American migrants who reside in Mexico City. It contributes to a growing body of literature that focuses on the relationship between migration and food security by analyzing the specific challenges faced by migrants who are (semi)permanently settled in an urban area (rather than border region). The main argument of this paper is that although many of the challenges faced by migrants are parallel to those faced by low-income citizens and internal migrants in Mexico City, transnational migrants face unique challenges that contribute …

Mechanisms For Change: A Theoretical Pathway For A School-Wide Social–Emotional Learning Initiative In An Urban Middle School, Gwyne W. White, Danielle R. Hatchimonji, Esha Vaid, Christopher C. Simmons, May Yuan, Angela Wang, Maurice J. Elias

Psychology Faculty Publications

Introduction: Investment in academic instruction without complementary attention to the social-emotional environment of students may lead to a failure of both. The current study evaluates a proposed mechanism for change, whereby academic achievement occurs as a result of the social-emotional learning environment impacting behavioral (discipline) outcomes.

Methods: We tested the hypothesized model during each year of a 3-year intervention to determine whether the relations among these constructs held potential as a pathway for targeted improvement.

Results: Path analysis for each year demonstrated excellent fit [Year 1: χ2 (19) = 76.16, CFI = 0.99, RMSEA = 0.05,TLI = 0.98; Year 2: …

Primary Production Modeling Identifies Restoration Targets For Shifting Shallow, Eutrophic Lakes To Clear-Water Regimes, Leighton King, Janice Brahney, Scott Daly, Michael J. Paul, Kateri R. Salk, Soren Brothers

Watershed Sciences Faculty Publications

Benthic primary production (BPP) plays an important functional role in lakes, improving water quality by stabilizing clear-water regimes. Shallow, eutrophic lakes lacking BPP communities can be difficult to restore because self-stabilizing feedbacks of phytoplankton dominance can impede the establishment of BPP. BPP in lakes is light limited, and ecosystem models can provide guidance for determining the water clarity necessary to re-establish BPP dominance. We developed a multi-tiered framework for the restoration of shallow, eutrophic lakes that incorporates multiple turbidity sources, lake morphometry, and water-level fluctuations to determine water-clarity thresholds above which BPP dominance may be established. We present a case …

Functional Amyloids In Pseudomonas Aeruginosa Are Essential For The Proteome Modulation That Leads To Pathoadaptation In Pulmonary Niches, Ayesha Z. Beg, Faraz Rashid, Absar Talat, Mohd Azam Haseen, Nadeem Raza, Kafil Akhtar, Morten Kam Dahl Dueholm, Asad U. Khan

Neurology Articles

Persistence and survival of Pseudomonas aeruginosa in chronic lung infections is closely linked to the biofilm lifestyle. One biofilm component, functional amyloid of P. aeruginosa (Fap), imparts structural adaptations for biofilms; however, the role of Fap in pathogenesis is still unclear. Conservation of the fap operon encoding Fap and P. aeruginosa being an opportunistic pathogen of lung infections prompted us to explore its role in lung infection. We found that Fap is essential for establishment of lung infection in rats, as its genetic exclusion led to mild focal infection with quick resolution. Moreover, without an underlying cystic fibrosis (CF) genetic …

February 14, 2023 Ereporter, University Of Alabama At Birmingham

eReporter (campus newsletter)

No abstract provided.

Retention Rates In Medication For Opioid Treatment: The Effects Of Social Determinants Of Health, Melissa Flores

Doctor of Psychology (PsyD)

Background. Medication for opioid use disorder (MOUD), the use of pharmacotherapy, behavior, and psychotherapy, has been implemented in the treatment of opioid use disorders. MOUD seeks to retain patients in treatment to stabilize medication management and implement coping skills, and many studies have described an association between retention and recovery. Social Determinants of Health (SDH) are important to consider in efforts toward retention in MOUD programs. Method. The purpose of this study is to analyze the effects of SDH on retention rates in MOUD, specifically evaluating a program that uses a Collaborative Community Approach Model (CCAM), which aims …

Influence Of Leadership Styles On Expatriate Nurses' Professional Integration In The Uae, Emmah Ncube

Dissertations

Transnational nurse migration has evoked a growing interest in the phenomenon of professional integration of expatriate nurses into their host societies. Despite research connecting employee and organizational outcomes such as job satisfaction and organizational citizenship behavior to the quality of leadership styles, there remains a lack of research linking professional integration of expatriate nurses to nurse leadership styles in the UAE. The purpose of this grounded theory study was to develop a theory that would explain how nurse leadership styles and behaviors impacted the professional integration of expatriate nurses into the multicultural work environment of the UAE. The research questions …

Consistent Nest Site Selection By Turtles Across Habitats With Varying Levels Of Human Disturbance, Molly Folkerts Caldwell, Jorge E. López-Pérez, Daniel A. Warner, Matthew E. Wolak

Biology Student Research

Human disturbance impacts the breeding behavior of many species, and it is particularly important to understand how these human-caused changes affect vulnerable taxa, such as turtles. Habitat alteration can change the amount and quality of suitable nesting habitat, while human presence during nesting may influence nesting behavior. Consequently, both habitat alteration and human presence can influence the microhabitat that females choose for nesting. In the summer of 2019, we located emydid turtle nests in east-central Alabama, USA, in areas with varying levels of human disturbance (high, intermediate, low). We aimed to determine whether turtles selected nest sites based on a …

The Prospector, February 14, 2023, Utep Student Publications

The Prospector

Headline: Valentine's Day

A Novel Sorbicillinoid Compound As A Potent Anti‐Inflammation Agent Through Inducing Nlrp3 Protein Degradation, Fangfang Wang, Youwei Zhang

Faculty Scholarship

Background and Purpose: Chronic inflammation is pathogenic and contributes to human diseases, causing a significant threat to public health. The NLR family pyrin domain‐containing protein 3 (NLRP3) is the best‐characterized factor regulating inflammation. Therefore, targeting NLRP3 has the potential to treat inflammatory diseases and improve human health. Experimental Approach: Lipopolysaccharide was used to induce inflammation in cell cultures. Lipopolysaccharide/d‐galactosamine and dextran sulfate sodium salt were used to induce acute liver inflammation and ulcerative colitis respectively in C57BL/6J mice. Western blotting, immunofluorescence, immunoprecipitation, quantitative PCR and enzyme‐linked immunosorbent assay (ELISA) were used to evaluate the activation of the inflammatory response in …

Equity Preferences And Abatement Cost Sharing In International Environmental Agreements, Tobias Börger, Nick Hanley, Robert J. Johnson, Keila Meginnis, Tom Ndebele, Ghamz E. Ali Siyal, Frans De Vries

Economics

This paper examines empirically the importance of equity preferences for the formation of international environmental agreements (IEA) for transboundary pollution control. Although it has been shown theoretically that the existence of equity preferences among countries considering an IEA increases the chances for formation and stability of a coalition, empirical assessments of such preferences have been limited to climate change mitigation and single-country studies. We consider the case of marine plastic pollution, of which a large share consists of food and beverage containers, representing a transboundary pollution control problem of increasing policy concern, with properties that lead to distinct considerations for …

Directed Carbapenemase Testing Is No Longer Just For Enterobacterales: Cost, Labor, And Workflow Assessment Of Expanding Carbapenemase Testing To Carbapenem-Resistant P. Aeruginosa, Fred C. Tenover, Christian M. Gill, Poonam Rajkotia, Amity L. Roberts, David P. Nicolau

Biology Faculty Publications

Molecular carbapenem-resistance testing, such as for the presence of carbapenemases genes, is commonly implemented for the detection of carbapenemase-producing Enterobacterales. Carbapenemase-producing P. aeruginosa is also associated with significant morbidity and mortality, although; prevalence may be underappreciated in the United States due to a lack of carbapenemase testing. The present study sought to compare hands-on time, cost and workflow implementation of carbapenemase gene testing in Enterobacterales and P. aeruginosa isolates versus sending out isolates to a public health laboratory (PHL) for testing to assess if in-house can provide actionable results. The time to carbapenemase gene results were compared. Differences in cost …

Respiratory Quinone Switches From Menaquinone To Polyketide Quinone During The Development Cycle In Streptomyces Sp. Strain Mnu77, Kritee Mehdiratta, Sonam Nain, Meenakshi Sharma, Shubham Singh, Sonali Srivastava, Bhushan Dilip Dhamale, Debasisa Mohanty, Siddhesh S Kamat, Vivek T Natarajan, Rakesh Sharma, Rajesh S Gokhale

Duncan NRI Faculty and Staff Publications

Type III polyketide synthases (PKSs) found across Streptomyces species are primarily known for synthesis of a vast repertoire of clinically and industrially relevant secondary metabolites. However, our understanding of the functional relevance of these bioactive metabolites in Streptomyces physiology is still limited. Recently, a role of type III PKS harboring gene cluster in producing alternate electron carrier, polyketide quinone (PkQ) was established in a related member of the Actinobacteria, Mycobacteria, highlighting the critical role these secondary metabolites play in primary cellular metabolism of the producer organism. Here, we report the developmental stage-specific transcriptional regulation of homologous type III …

Mir-218-5p/Egfr Signaling In Arsenic-Induced Carcinogenesis, Ranakul Islam, Lei Zhao, Xiujuan Zhang, Ling-Zhi Liu

Department of Medical Oncology Faculty Papers

Background: Arsenic is a well-known carcinogen inducing lung, skin, bladder, and liver cancer. Abnormal epidermal growth factor receptor (EGFR) expression is common in lung cancer; it is involved in cancer initiation, development, metastasis, and treatment resistance. However, the underlying mechanism for arsenic-inducing EGFR upregulation remains unclear.

Methods: RT-PCR and immunoblotting assays were used to detect the levels of miR-218-5p and EGFR expression. The Luciferase assay was used to test the transcriptional activity of EGFR mediated by miR-218-5p. Cell proliferation, colony formation, wound healing, migration assays, tube formation assays, and tumor growth assays were used to study the function of miR-218-5p/EGFR …

Food Safety Practices - Webinar Slides, Wendy Johnecheck

UNH Cooperative Extension

No abstract provided.

Depatuxizumab Mafodotin In Egfr-Amplified Newly Diagnosed Glioblastoma: A Phase Iii Randomized Clinical Trial, Andrew B Lassman, Stephanie L Pugh, Tony J C Wang, Kenneth Aldape, Hui K Gan, Matthias Preusser, Michael A Vogelbaum, Erik P Sulman, Minhee Won, Peixin Zhang, Golnaz Moazami, Marian S Macsai, Mark R Gilbert, Earle E Bain, Vincent Blot, Peter J Ansell, Suvajit Samanta, Madan G Kundu, Terri S Armstrong, Jeffrey S Wefel, Clemens Seidel, Filip Y De Vos, Sigmund Hsu, Andrés F Cardona, Giuseppe Lombardi, Dmitry Bentsion, Richard A Peterson, Craig Gedye, Véronique Bourg, Antje Wick, Walter J Curran, Minesh P Mehta

Faculty, Staff and Student Publications

BACKGROUND: Approximately 50% of newly diagnosed glioblastomas (GBMs) harbor epidermal growth factor receptor gene amplification (EGFR-amp). Preclinical and early-phase clinical data suggested efficacy of depatuxizumab mafodotin (depatux-m), an antibody-drug conjugate comprised of a monoclonal antibody that binds activated EGFR (overexpressed wild-type and EGFRvIII-mutant) linked to a microtubule-inhibitor toxin in EGFR-amp GBMs.

METHODS: In this phase III trial, adults with centrally confirmed, EGFR-amp newly diagnosed GBM were randomized 1:1 to radiotherapy, temozolomide, and depatux-m/placebo. Corneal epitheliopathy was treated with a combination of protocol-specified prophylactic and supportive measures. There was 85% power to detect a hazard ratio (HR) ≤0.75 for overall survival …

Response Assessment In Pediatric Craniopharyngioma: Recommendations From The Response Assessment In Pediatric Neuro-Oncology (Rapno) Working Group, Lindsey M Hoffman, Camilo Jaimes, Kshitij Mankad, David M Mirsky, Benita Tamrazi, Christopher L Tinkle, Cassie Kline, Aparna Ramasubramanian, Fatema Malbari, Ross Mangum, Holly Lindsay, Vincent Horne, David J Daniels, Sameer Keole, David R Grosshans, Tina Young Poussaint, Roger Packer, Sergio Cavalheiro, Brigitte Bison, Todd C Hankinson, Hermann L Müller, Ute Bartels, Katherine E Warren, Murali Chintagumpala

Faculty, Staff and Student Publications

BACKGROUND: Craniopharyngioma is a histologically benign tumor of the suprasellar region for which survival is excellent but quality of life is often poor secondary to functional deficits from tumor and treatment. Standard therapy consists of maximal safe resection with or without radiation therapy. Few prospective trials have been performed, and response assessment has not been standardized.

METHODS: The Response Assessment in Pediatric Neuro-Oncology (RAPNO) committee devised consensus guidelines to assess craniopharyngioma response prospectively.

RESULTS: Magnetic resonance imaging is the recommended radiologic modality for baseline and follow-up assessments. Radiologic response is defined by 2-dimensional measurements of both solid and cystic tumor …

Biofilm Formation Influences The Wettability And Settling Of Microplastics, Amber J. Pete, Philip J. Brahana, Mustapha Bello, Michael G. Benton, Bhuvnesh Bharti

Chemical and Biochemical Engineering Faculty Research & Creative Works

The fate of 99% of the plastics present in oceans is unknown. It is presumed that biofilm formation on plastics leads to their sinking to the ocean floor, thus making them undetectable at the surface. While it is established that biofilms lead to sinking of plastics, it is the mechanism by which biofilms enhance the vertical transport of plastics that remains unknown. It is commonly assumed that biofilms increase the effective mass density of the plastics, which drives their sinking. Here, we show that such an assumption is not always true, and formation of biofilms alone is an insufficient criterion …

Final 2023 Residential Metals Abatement Program (Rmap) Rocker Park Soil Remedial Action Work Plan (Rawp), Pioneer Technical Services, Inc.

Silver Bow Creek/Butte Area Superfund Site

No abstract provided.

Estimated Impact Of Low Isolate Numbers On The Reliability Of Cumulative Antibiogram Data, Christian Tran, John Hargy, Bryan Hess, Matthew Pettengill

Department of Pathology, Anatomy, and Cell Biology Faculty Papers

Antibiograms are cumulative reports of antimicrobial susceptibility results that are used to guide the selection of empirical antibiotic therapy. Although Clinical and Laboratory Standards Institute (CLSI) guidelines recommend including only organisms that have at least 30 isolates in an antibiogram, previous studies demonstrated that adherence to this recommendation is highly variable. This paper aims to model the impact of small sample sizes on expected levels of error in cumulative antibiograms by comparing percent susceptibility results for random samples to those of the larger, entire data set. The results demonstrate relatively high error rates when utilizing low numbers of isolates in …

Ambient Oxygen Levels Regulate Intestinal Dysbiosis And Gvhd Severity After Allogeneic Stem Cell Transplantation, Keisuke Seike, Anders Kiledal, Hideaki Fujiwara, Israel Henig, Marina Burgos Da Silva, Marcel R M Van Den Brink, Robert Hein, Matthew Hoostal, Chen Liu, Katherine Oravecz-Wilson, Emma Lauder, Lu Li, Yaping Sun, Thomas M Schmidt, Yatrik M Shah, Robert R Jenq, Gregory Dick, Pavan Reddy

Faculty, Staff and Student Publications

The severity of T cell-mediated gastrointestinal (GI) diseases such as graft-versus-host disease (GVHD) and inflammatory bowel diseases correlates with a decrease in the diversity of the host gut microbiome composition characterized by loss of obligate anaerobic commensals. The mechanisms underpinning these changes in the microbial structure remain unknown. Here, we show in multiple specific pathogen-free (SPF), gnotobiotic, and germ-free murine models of GI GVHD that the initiation of the intestinal damage by the pathogenic T cells altered ambient oxygen levels in the GI tract and caused dysbiosis. The change in oxygen levels contributed to the severity of intestinal pathology in …

Optimizing Dna Extraction From Pediatric Stool For Diagnosis Of Tuberculosis And Use In Next-Generation Sequencing Applications, Tara E Ness, Lennard Meiwes, Alexander Kay, Rojelio Mejia, Christoph Lange, Maha Farhat, Anna Mandalakas, Andrew Dinardo

Faculty, Staff and Students Publications

The WHO has endorsed the use of stool samples for diagnosis of tuberculosis (TB) in children, and targeted next-generation sequencing (tNGS) of stool has been shown to support diagnosis and provide information about drug susceptibility (DS). Optimizing extraction of DNA from stool for sequencing is critical to ensure high diagnostic sensitivity and accurate DS information. Human stool samples were spiked with various concentrations of Mycobacterium bovis bacillus Calmette-Guérin (BCG), and DNA was extracted from the samples using four different DNA extraction kits. Each sample was subjected to quantitative PCR for identifying Mycobacterium tuberculosis complex bacteria and underwent further analysis to …

Single-Cell Sequencing Of Ascites Fluid Illustrates Heterogeneity And Therapy-Induced Evolution During Gastric Cancer Peritoneal Metastasis, Xuan-Zhang Huang, Min-Jiao Pang, Jia-Yi Li, Han-Yu Chen, Jing-Xu Sun, Yong-Xi Song, Hong-Jie Ni, Shi-Yu Ye, Shi Bai, Teng-Hui Li, Xin-Yu Wang, Jing-Yuan Lu, Jin-Jia Yang, Xun Sun, Jason C Mills, Zhi-Feng Miao, Zhen-Ning Wang

Faculty, Staff and Students Publications

Peritoneal metastasis is the leading cause of death for gastrointestinal cancers. The native and therapy-induced ascites ecosystems are not fully understood. Here, we characterize single-cell transcriptomes of 191,987 ascites cancer/immune cells from 35 patients with/without gastric cancer peritoneal metastasis (GCPM). During GCPM progression, an increase is seen of monocyte-like dendritic cells (DCs) that are pro-angiogenic with reduced antigen-presenting capacity and correlate with poor gastric cancer (GC) prognosis. We also describe the evolution of monocyte-like DCs and regulatory and proliferative T cells following therapy. Moreover, we track GC evolution, identifying high-plasticity GC clusters that exhibit a propensity to shift to a …

Antileukemic Properties Of The Kinase Inhibitor Otssp167 In T-Cell Acute Lymphoblastic Leukemia, Cory Seth Bridges, Taylor J Chen, Monica Puppi, Karen R Rabin, H Daniel Lacorazza

Faculty, Staff and Students Publications

Novel drugs are needed to increase treatment response in children with high-risk T-cell acute lymphoblastic leukemia (T-ALL). Following up on our previous report on the activation of the MAP2K7-JNK pathway in pediatric T-ALL, here we demonstrate that OTSSP167, recently shown to inhibit MAP2K7, has antileukemic capacity in T-ALL. OTSSP167 exhibited dose-dependent cytotoxicity against a panel of T-ALL cell lines with IC50 in the nanomolar range (10-50 nM). OTSSP167 induces apoptosis and cell cycle arrest in T-ALL cell lines, associated at least partially with the inhibition of MAP2K7 kinase activity and lower activation of its downstream substrate, JNK. Other leukemic T-cell …

Mrna Vaccine Mitigates Sars-Cov-2 Infections And Covid-19, Christina M. Kackos, Sherri L. Surman, Bart G. Jones, Robert E. Sealy, Trushar Jeevan, Christopher J H Davitt, Sergei Pustylnikov, Tamarand L. Darling, Adrianus C M Boon, Julia L. Hurwitz, Marcelo M. Samsa, Richard J. Webby

2020-Current year OA Pubs

The novel coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), was identified in December of 2019 and is responsible for millions of infections and deaths across the globe. Vaccination against SARS-CoV-2 has proven effective to contain the spread of the virus and reduce disease. The production and distribution of these vaccines occurred at a remarkable pace, largely through the employment of the novel mRNA platform. However, interruptions in supply chain and high demand for clinical grade reagents have impeded the manufacture and distribution of mRNA vaccines at a time when accelerated vaccine deployment is crucial. Furthermore, the emergence of SARS-CoV-2 …

Apolipoprotein E4 Has Extensive Conformational Heterogeneity In Lipid-Free And Lipid-Bound Forms, Melissa D Stuchell-Brereton, Maxwell I Zimmerman, Justin J Miller, Upasana L Mallimadugula, J Jeremías Incicco, Debjit Roy, Louis G Smith, Jasmine Cubuk, Berevan Baban, Gregory T Dekoster, Carl Frieden, Gregory R Bowman, Andrea Soranno

2020-Current year OA Pubs

The ε4-allele variant of apolipoprotein E (ApoE4) is the strongest genetic risk factor for Alzheimer's disease, although it only differs from its neutral counterpart ApoE3 by a single amino acid substitution. While ApoE4 influences the formation of plaques and neurofibrillary tangles, the structural determinants of pathogenicity remain undetermined due to limited structural information. Previous studies have led to conflicting models of the C-terminal region positioning with respect to the N-terminal domain across isoforms largely because the data are potentially confounded by the presence of heterogeneous oligomers. Here, we apply a combination of single-molecule spectroscopy and molecular dynamics simulations to construct …