Public Health Commons^™

Human Capital And Lifetime Income Gains Of Scaling-Up Small-Quantity Lipid Nutrient Supplements Among Children Under 2 Years: A Modelling Analysis, Nandita Perumal Phd, Goodrarz Danaei, Günther Fink, Mark Lambiris, Christopher R. Sudfeld

Faculty Publications

Undernutrition in early childhood is associated with adverse health and developmental outcomes later in life and remains a persistent global public health problem. Providing small-quantity lipid nutrient supplements (SQ-LNS) to children aged 6-24 months improves child growth and neurodevelopmental outcomes, but the potential long-term benefits to human capital have not been previously estimated. We estimated the potential returns to schooling and lifetime income attributable to increasing coverage of SQ-LNS for children < 2 years of age from 0% to 50% or 90% per five-year birth cohort in five countries (Bangladesh, Burkina Faso, Ethiopia, Pakistan, and Uganda) with a high burden of undernutrition. Random-effects meta-analyses were used to estimate the effect of SQ-LNS on child development using evidence from randomized controlled trials, and to estimate the returns to lifetime income as a function of change in development based on a de novo meta-analysis of observational economic studies. Gains in school years attributable to scaling-up SQ-LNS to 90% coverage ranged from 0.14 million school years (95% uncertainty interval [UI]: 0.064, …

Health Risk Assessment Of Heavy Metal(Loid)S Intake From Beverages In The United States, Hannah T.V. Stoner, Tewodros Rango Godebo, Pornpimol Kodsup Taylor

School of Public Health Faculty Publications

Heavy metals in beverages can pose health risks in an exposure-dependent manner, however, few studies in the United States have evaluated their metal content and health risks. This study determined the concentrations of eight metal(loid)s, As, Al, Cd, Cr, Mn, Ni, Pb, and Zn, in 60 beverages via inductively coupled plasma[sbnd]mass spectrometry (ICPMS). The highest median concentrations (µg/kg) were found in mixed fruit juices for Ni (45.7), Cr (14.8), and As (4.5); tea for Mn (5,300), Al (730), and Pb (1.4); and plant-based milk for Zn (835) and Cd (1.1). Chronic daily intake (CDI) across age groups was calculated using …

Prenatal Exposure To Pm2.5 Concentration And Risk Of Preterm Birth In New Mexico; A Seasonal Pattern And Spatio-Temporal Modeling., Onyedikachi J. Okeke

Mathematics & Statistics ETDs

This study investigates the association between prenatal PM2.5 exposure and preterm birth risk in New Mexico (2014–2021). Using descriptive statistics, time series models, and spatial analyses, findings show an average preterm birth rate of 14.87 per 1,000 live births, with moderate correlation (r = 0.727) between PM2.5 levels and very preterm births. While traditional models revealed no significant global effect, spatial methods such as Geographically Weighted Regression (GWR) and Multiscale GWR uncovered strong spatial heterogeneity. PM2.5 effects varied by county (coefficients: -0.00154 to 0.00150), with clustering evident in 2018–2019 (Moran’s I = 0.155–0.174). Results highlight the limitations of global models …

Irreversible K-Threshold Number Ck(G) And Saturation Probability P[G] For Corona Product And Double Corona Product Graphs, Eric J. Moon, Soumya Bhoumik, Paul Flesher

SACAD: Scholarly Activities

We discuss the Irreversible k-conversion process for graphs, where a vertex becomes saturated and remains saturated indefinitely if at least k of its neighbors are saturated. We investigate sets S₀, which when initially saturated, lead to complete graph saturation. We are interested in the minimum |S₀| = C_k(G), called the k-threshold number. We consider the construction of the Corona Product Graphs (of C_n and K_p). Additionally, we extend our analysis by defining and exploring Double Corona Product Graphs (of C_n and K_p). Then we incorporate …

Lead Telecommunications Cables: A Call For Concern?, Zachary Young

Michigan Journal of Environmental & Administrative Law

From the late 1800s until the 1950s, telecommunication companies across the United States utilized lead casing to protect their telecommunication lines. As technology developed and different types of plastic coatings were created, telecommunication companies phased out the use of lead cables. However, the lead cables remain in the air and buried in the ground, even continuing to provide telephone service for some. The failure to remove these cables, most of which are not in use anymore, has generated a slew of issues for the modem-day telecommunication companies that have inherited these cables from their predecessors. As the protective casing decays, …

Investigating Mercury Contamination In Urban Fish: Atomic Absorption Spectroscopy And Histological Analysis For Environmental And Human Health, Indy L. Cockrill, Ross Andrew

SPARK Symposium Presentations

Mercury contamination in aquatic ecosystems is a pressing environmental and public health concern, particularly in urban areas where industrial runoff and wastewater contribute to heavy metal accumulation. This study investigates mercury presence in fish from Richland Creek in Nashville, TN, by analyzing histological changes in liver and muscle tissues. Mercury bioaccumulates in aquatic food chains, potentially leading to physiological damage in fish and posing health risks to humans who consume contaminated seafood. While prior research has established mercury’s toxic effects, there is a need for localized studies assessing its presence in urban waterways. The hope is to find histological abnormalities …

The Present And Future Of Ai: Ethical Issues And Research Opportunities, Ankita Srivastava, Marco Marabelli, Danielle Blanch-Hartigan, Jeffrey Moriarty, Evan Carey

Computer Information Systems Faculty Publications

Healthcare is currently a fast-changing industry with AI and generative AI (GenAI) playing a prominent role in the transformation of clinical as well as managerial practices. Clinical practices involve AI to diagnose diseases and develop new drugs and compounds, while managerial practices concern AI-supporting processes such as billing patients and insurance companies, handling electronic medical records, and supporting remote connections with patients, increasingly using virtual and augmented reality. Yet, all these opportunities offered by AI come with challenges involving potential ethical issues, such as discrimination, bias, lack of accessibility, and privacy issues. In March 2024, we organized a panel with …

Differences In Covid-19 Deaths Amongst Cancer Patients And Possible Mediators For This Relationship, Leah Vaidya, Nubaira Rizvi, Xiao Cheng Wu, Lauren S. Maniscalco, Yong Yi, Augusto Ochoa, Qingzhao Yu

School of Public Health Faculty Publications

Previous research demonstrated Non-Hispanic Black populations experience higher COVID-19 mortality rates than Non-Hispanic White individuals. Additionally, cancer status is a known risk factor for COVID-19 death. While prior studies investigated comorbidities as exploratory variables in differences in COVID-19 hospitalization, none have explored their role in COVID-19-related deaths. This study aimed to evaluate whether Charlson Comorbidity Index (CCI) and subsequently, individual diseases are potential explanatory variables for this relationship. The analysis focused on Non-Hispanic Black and Non-Hispanic White cancer patients aged 20 or older, diagnosed between 2011 and 2019, who tested positive for COVID-19 from the start of pandemic through June …

Critical Appraisal Of Multidrug Therapy In The Ambulatory Management Of Patients With Covid-19 And Hypoxemia Part I. Evidence Supporting The Strength Of Association, Eleftherios Gkioulekas, Peter A. Mccullough, Colleen Aldous

School of Mathematical & Statistical Sciences Faculty Publications

This critical appraisal is focused on three published case series of 119 COVID-19 patients with hypoxemia who were successfully treated in the United States, Zimbabwe, and Nigeria with similar off-label ivermectin-based multidrug treatments that may include ivermectin, nebulized nanosilver, doxycycline, zinc, Vitamins C, and Vitamin D, resulting in rapid recovery of oxygen levels. We used a simplified self-controlled case series method to investigate the association between treatment and the existence of hospitalization rate reduction. External controls of hospitalized patients were compared against the subgroup of patients with baseline room air SpO2 ≤ 90% to investigate the association between treatment and …

Critical Appraisal Of Multidrug Therapy In The Ambulatory Management Of Patients With Covid-19 And Hypoxemia. Part Ii: Causal Inference Using The Bradford Hill Criteria, Eleftherios Gkioulekas, Peter A. Mccullough, Colleen Aldous

School of Mathematical & Statistical Sciences Faculty Publications

We continue the critical appraisal of three published case series of 119 COVID-19 patients with hypoxemia, treated in the United States, Zimbabwe, and Nigeria with similar ivermectin-based multidrug treatments, to assess the available evidence supporting a causal relationship between treatment and reduction in hospitalizations and mortality. A narrative review was conducted to assess the Bradford Hill criteria for a causal association. We used a previously proposed refinement of the Bradford Hill criteria that reorganized them into three categories of direct, mechanistic, and parallel evidence. The efficacy of the two most aggressive ivermectin-based multidrug protocols is supported by the Bradford Hill …

Value-Based Healthcare Reimagined: A Mixed-Methods Study On Behavioral Health Clinicians' Perspectives, Amanda L. Strickland

Electronic Theses and Dissertations

This study explores how behavioral health clinicians perceive Value-Based Healthcare (VBHC), a model designed by Porter and Teisberg (2006) to improve outcomes relative to costs. While widely promoted in healthcare reform, VBHC poses unique challenges when applied to behavioral health settings. Using an explanatory mixed-methods design, this study first assessed clinicians’ awareness of VBHC through a survey of 23 licensed clinicians at a Community Mental Health Center (CMHC) in Colorado. Quantitative findings revealed that one-third of participants were aware of VBHC with awareness differing by role prompting further exploration in a qualitative phase. Semi-structured interviews with eight clinicians provided deeper …

Racial And Ethnic Inequalities In Actual Vs Nearest Delivery Hospitals, Nansi S. Boghossian, Lucy T. Greenberg, Jeffrey S. Buzas, Joshua Radack, Molly Passarella, Jeannette Rogowski, George R. Saade, Ciaran S. Phibbs, Scott A. Lorch

Faculty Publications

IMPORTANCE Minoritized racial and ethnic groups, such as American Indian and Black individuals, often receive lower quality health care compared with White individuals. There is limited understanding of how these disparities extend to obstetric care, particularly when comparing the quality of care at the actual delivery hospital vs the nearest obstetric hospital based on the birthing individual’s residence. OBJECTIVE To examine inequality in care based on the actual delivery hospital and the closest delivery hospital to the birthing individual’s residential zip code centroid. DESIGN, SETTING, AND PARTICIPANTS This population-based retrospective cohort study used data from 5 states (2008 to 2020 …

Precision Phenotyping For Curating Research Cohorts Of Patients With Unexplained Post-Acute Sequelae Of Covid-19, Alaleh Azhir, Jonas Hügel, Jiazi Tian, Jingya Cheng, Ingrid V Bassett, Douglas S Bell, Elmer V Bernstam, Maha R Farhat, Darren W Henderson, Emily S Lau, Michele Morris, Yevgeniy R Semenov, Virginia A Triant, Shyam Visweswaran, Zachary H Strasser, Jeffrey G Klann, Shawn N Murphy, Hossein Estiri

Faculty, Staff and Student Publications

BACKGROUND: Scalable identification of patients with post-acute sequelae of COVID-19 (PASC) is challenging due to a lack of reproducible precision phenotyping algorithms, which has led to suboptimal accuracy, demographic biases, and underestimation of the PASC.

METHODS: In a retrospective case-control study, we developed a precision phenotyping algorithm for identifying cohorts of patients with PASC. We used longitudinal electronic health records data from over 295,000 patients from 14 hospitals and 20 community health centers in Massachusetts. The algorithm employs an attention mechanism to simultaneously exclude sequelae that prior conditions can explain and include infection-associated chronic conditions. We performed independent chart reviews …

Pre-Exposure Prophylaxis Uptake Among Black/African American Men Who Have Sex With Other Men In Midwestern, United States: A Systematic Review, Oluwafemi Adeagbo, Oluwaseun Abdulganiyu Badru, Prince Addo, Amber Hawkins, Monique J. Brown Ph.D., Mph, Xiaoming Li, Rima Afifi

Faculty Publications

Introduction: Black/African American men who have sex with other men (BMSM) are disproportionately affected by HIV, experience significant disparities in HIV incidence, and face significant barriers to accessing HIV treatment and care services, including pre-exposure prophylaxis (PrEP). Despite evidence of individual and structural barriers to PrEP use in the Midwest, no review has synthesized this finding to have a holistic view of PrEP uptake and barriers. This review examines patterns of, barriers to, and facilitators of PrEP uptake among BMSM in the Midwest, United States (US).

Methods: Five databases (CINAHL Plus, PUBMED, PsycINFO, SCOPUS, and Web of Science) were searched …

Heart Disease Prediction Using Ensemble Tree Algorithms: A Supervised Learning Perspective, Enoch Sakyi-Yeboah, Edmund F. Agyemang, Vincent Agbenyeavu, Akua Osei- Nkwantabisa, Priscilla Kissi-Appiah, Lateef Moshood, Lawrence Agbota, Ezekiel N.N. Nortey

School of Mathematical & Statistical Sciences Faculty Publications

Heart disease stands as a leading cause of morbidity and mortality globally, presenting a significant public health challenge. Therefore, early prediction and detection are critical, leading to timely and appropriate interventions at early stages. Four ensemble tree-based algorithms were used in this study: adaptive boosting, extreme gradient boosting, random forest, and extremely randomized trees, investigating their ability to predict heart disease. Data related to heart disease clinical features was obtained from the open Kaggle Machine Learning Dataset repository. Adaptive Boosting stands out as the highest performer, achieving an average testing accuracy of 93.70%, precision of 93.71%, recall of 93.70%, and …

A Bland–Altman Comparison Of The Lead Care® System And Inductively Coupled Plasma Mass Spectrometry For Detecting Low-Level Lead In Child Whole Blood Samples, Christina Sobin, Tanner Schaub, Natali Parisi, Eva De La Riva

Departmental Papers (PH)

Chronic childhood lead exposure, yielding blood lead levels consistently below 10 μg/dL, remains a major public health concern. Low neurotoxic effect thresholds have not yet been established. Progress requires accurate, efficient, and cost-effective methods for testing large numbers of children. The LeadCare® System (LCS) may provide one ready option. The comparability of this system to the “gold standard” method of inductively coupled plasma mass spectrometry (ICP-MS) for the purpose of detecting blood lead levels below 10 μg/dL has not yet been examined. Paired blood samples from 177 children ages 5.2–12.8 years were tested with LCS and ICP-MS. Triplicate repeat tests …

Analysis Of Systematic Trade-Offs Between Military And Healthcare Expenditure Alongside Gdp Growth Of Select Asian And Western Exporting Economies In The 21st Century, Rahul Balamurugan, Carlos Gershenson, Preethi Nanjundan, Hiroki Sayama

Northeast Journal of Complex Systems (NEJCS)

This study explores the complexity in the trade-offs between military expenditure, healthcare expenditure, and GDP growth across select Asian nations and major weapon-exporting countries, examining how nations allocate finite resources between national security and human well-being over the past two decades. Using a systems science approach, the research integrates Granger causality testing to analyze temporal and directional relationships among GDP growth, military expenditure, and healthcare expenditure, uncovering their dynamic interdependencies. The methodology includes trend and slope analysis, Granger causality testing, outlier detection, and clustering to identify heterogeneity in resource allocation strategies. Developed, weapon-exporting nations exhibit complementary trends, with strong causality …

The Present And Future Of Ai: Ethical Issues And Research Opportunities, Ankita Srivastava, Marco Marabelli, Danielle Blanch-Hartigan, Jeffrey Moriarty, Evan Carey

Philosophy Faculty Publications

Healthcare is currently a fast-changing industry with AI and generative AI (GenAI) playing a prominent role in the transformation of clinical as well as managerial practices. Clinical practices involve AI to diagnose diseases and develop new drugs and compounds, while managerial practices concern AI-supporting processes such as billing patients and insurance companies, handling electronic medical records, and supporting remote connections with patients, increasingly using virtual and augmented reality. Yet, all these opportunities offered by AI come with challenges involving potential ethical issues, such as discrimination, bias, lack of accessibility, and privacy issues. In March 2024, we organized a panel with …

Air-Based Chemical Patient Decontamination Methodologies For Arctic Regions Using Methly Salicylate As A Chemical Agent Surrogate On A Litter-Bound Manikin, Marcus D. Shadd

Theses and Dissertations

This study evaluated a mobile air shower for patient decontamination without disrobing or rinsing, an alternative for Arctic conditions where water is scarce. A manikin in extreme cold weather gear was exposed to 10 µL of methyl salicylate (MeS), a sulfur mustard surrogate, and placed in a horizontal chamber on a military litter. Airborne MeS was measured using a ppbRAE 3000 detector to assess inhalation risk for the patient and decontamination team. Three methods were tested: an air-knife system, paper towels, and no decontamination, with 10 trials each (30 total). ANOVA analysis showed significant reductions in airborne MeS with air-knife …

Analysis Of Nuclear Security And Safety Integration Using Survey Responses And Pairwise Comparison Methods, Sheila V. Gbormittah, Theodore A. Thomas, Jason Timothy Harris

International Journal of Nuclear Security

Integrating nuclear security and safety is important for implementing and sustaining nuclear technology because it promises improved and effective management. This integration is an ongoing effort to ensure that both work together with minimal conflicts. This research aimed to determine the preferred level at which nuclear security and nuclear safety integrate by using the pairwise comparison methods of decision-making. This methodology used survey responses from women nuclear professionals to identify the most-desired criteria at three levels: strategic, operational, and cultural. The strategic level includes actions that government officials and regulators can take. The operational level encompasses actions that deliver the …

Going Green In Dermatology, Rahib K. Islam, Victoria T. Tong, Shari R. Lipner

School of Medicine Faculty Publications

No abstract provided.

Artificial Intelligence In Surgical Coding: Evaluating Large Language Models For Current Procedural Terminology Accuracy In Hand Surgery, Emily Isch, Jamie Lee, D. Mitchell Self, Abhijeet Sambangi, Theodore E. Habarth-Morales, John R. Vaile, E. J. Caterson

Department of Surgery Faculty Papers

PURPOSE: The advent of large language models (LLMs) like ChatGPT has introduced notable advancements in various surgical disciplines. These developments have led to an increased interest in the use of LLMs for Current Procedural Terminology (CPT) coding in surgery. With CPT coding being a complex and time-consuming process, often exacerbated by the scarcity of professional coders, there is a pressing need for innovative solutions to enhance coding efficiency and accuracy.

METHODS: This observational study evaluated the effectiveness of five publicly available large language models-Perplexity.AI, Bard, BingAI, ChatGPT 3.5, and ChatGPT 4.0-in accurately identifying CPT codes for hand surgery procedures. A …

Modifiable And Non-Modifiable Risk Factors For Dementia Among Non-Hispanic White And Black Populations Aged 50-64 In The United States, 2006-2016, Jingkai Wei, Matthew C. Lohman Ph.D., Monique J. Brown, James W. Hardin, Chih-Hsiang Yang, Anwar T. Nerchant, Daniela B. Friedman

Faculty Publications

Background and Objectives

Research Design and Methods

Adverse Childhood Experiences, Resilience, And Syringe Services Program Attendance Among Persons Who Inject Drugs In Northeast Georgia, Usa: A Mediation Analysis, Mohammad Rifat Haider, Samantha Clinton, Monique J. Brown, Nathan B. Hansen

Faculty Publications

Background: Syringe services programs (SSP) are evidence-based venues offering harm reduction services to persons who inject drugs (PWID), such as sterile syringes, STI/HIV testing, and linkage to care to decrease drug use-related morbidities and mortalities. Adverse childhood experiences (ACEs) have been linked with reduced resilience, while increased resilience can help PWID attend SSPs. This study examined the potential mediating role of resilience between ACEs and SSP attendance among PWID.

Methods: Data were collected from adult HIV-negative PWID in northeast Georgia, between February-December 2023 (N = 173). Data were collected on SSP attendance (Yes vs. No), resilience, and ACEs. Covariates included …

Geographic Disparities In Unpaid Caregiving, Emma Kathryn Boswell, Monique J. Brown Ph.D., Mph, Lorie Donelle Phd, Rn, Fcan, Nicholas Yell, Taryn Farrell, Peiyin Hung Ph.D., Elizabeth Crouch Ph.D.

Faculty Publications

Purpose: An updated, nationally representative examination of rural–urban differences in the experiences, health, and well-being of caregivers is needed; previous research on this topic uses older data or has limited generalizability. This study examines rural–urban differences in the characteristics, experiences, and health of caregivers. Methods: The 2021–2022 Behavioral Risk Factor Surveillance System (n = 44,274 unpaid caregivers) was used, with rurality defined according to the 2013 National Center for Health Statistics (NCHS) Urban-Rural Classification Scheme. Chi-square tests compared rural–urban differences in these caregivers’ characteristics, including demographic factors, caregiving intensity (e.g., weekly hours spent caregiving, reason for caregiving, past-month ADL/IADL assistance), …

Evaluating Dry Air Personnel Decontamination Of Methyl Salicylate As A Chemical Agent Surrogate In Extreme Cold Environments To Reduce Airborne Risks Using A Manikin, Lance E. Campbell

Theses and Dissertations

This research investigated a mobile air shower as an alternative to water washing for personnel chemical decontamination in Arctic environments, where traditional methods like disrobing and rinsing are impractical. Interest in Arctic operations has grown with recent U.S. military focus on strategic advancements by Russia and China, yet research on air shower effectiveness for chemical decontamination remains limited. This study examined whether a commercial off-the-shelf air shower could effectively decontaminate methyl salicylate (MES), a surrogate for chemical warfare blister agents, from a manikin outfitted in military cold-weather gear. Researchers used a ppbRAE 3000 photo-ionization detector to measure MES concentrations following …

False Narratives, Real Consequences, Russell W. Cantrell, Matt Campbell

Shelby Hall Graduate Research Forum Posters

Social media is an increasingly significant tool in modern cyber warfare, capable of rapidly shaping public opinion. The swift dissemination of information complicates efforts to distinguish fact from fiction [1]. During public health crises, healthcare professionals use these platforms to share updates, yet their credible content must contend with false or deliberately misleading narratives [2]. This environment creates an opportunity for cyberattacks through social media influence campaigns [3]. While disinformation's role in political interference has been widely studied, its potential to destabilize healthcare remains largely unexplored. Prior research primarily focuses on how vaccine misinformation affects the general public [4]. This …

Prevalence Of Low Back Pain Among Office Workers During The Covid-19 Pandemic In Various Countries: A Systematic Review, Yosephine Roma Intan, Ririn Arminsih Wulandari, Popy Yuniar

Kesmas

The COVID-19 pandemic has led to the implementation of work from home policies in almost all parts of the world. This policy has increased the onset of musculoskeletal disorders in workers, such as low back pain (LBP). This study aimed to examine the prevalence of LBP among office workers during the COVID-19 pandemic after implementing WFH policies. This study was performed using data from various countries to determine the relationship between LBP and several risk factors, specifically age, sex, physical activity, ergonomic factors, as well as work environment factors such as temperature, humidity, lighting, noise, and work duration. A systematic …

Mutational Scanning And Binding Free Energy Computations Of The Sars-Cov-2 Spike Complexes With Distinct Groups Of Neutralizing Antibodies: Energetic Drivers Of Convergent Evolution Of Binding Affinity And Immune Escape Hotspots, Mohammed Alshahrani, Vedant Parikh, Brandon Foley, Nishank Raisinghani, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

The rapid evolution of SARS-CoV-2 has led to the emergence of variants with increased immune evasion capabilities, posing significant challenges to antibody-based therapeutics and vaccines. In this study, we conducted a comprehensive structural and energetic analysis of SARS-CoV-2 spike receptor-binding domain (RBD) complexes with neutralizing antibodies from four distinct groups (A–D), including group A LY-CoV016, group B AZD8895 and REGN10933, group C LY-CoV555, and group D antibodies AZD1061, REGN10987, and LY-CoV1404. Using coarse-grained simplified simulation models, rapid energy-based mutational scanning, and rigorous MM-GBSA binding free energy calculations, we elucidated the molecular mechanisms of antibody binding and escape mechanisms, identified key …

Quantitative Characterization And Prediction Of The Binding Determinants And Immune Escape Hotspots For Groups Of Broadly Neutralizing Antibodies Against Omicron Variants: Atomistic Modeling Of The Sars-Cov-2 Spike Complexes With Antibodies, Mohammed Alshahrani, Vedant Parikh, Brandon Foley, Nishank Raisinghani, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

A growing body of experimental and computational studies suggests that the cross-neutralization antibody activity against Omicron variants may be driven by the balance and tradeoff between multiple energetic factors and interaction contributions of the evolving escape hotspots involved in antigenic drift and convergent evolution. However, the dynamic and energetic details quantifying the balance and contribution of these factors, particularly the balancing nature of specific interactions formed by antibodies with epitope residues, remain largely uncharacterized. In this study, we performed molecular dynamics simulations, an ensemble-based deep mutational scanning of SARS-CoV-2 spike residues, and binding free energy computations for two distinct groups …