When utilized in conjunction with modeling, the collision cross section (Ω) from ion mobility spectrometry can be used to deduce the gas phase structures of analyte ions. Gas phase conformations are determined computationally, and their Ω calculated using an approximate method, the results of which are compared with experimental data. Though prior work has focused upon rigid small molecules or large biomolecules, correlation of computational and experimental Ω has not been thoroughly examined for analytes with intermediate conformational flexibility, which constitute a large fraction of the molecules studied in the field. Here, the computational paradigm for calculating Ω has been tested for the tripeptides WGY, YGW, and YWG (Y = tyrosine, W = tryptophan, G = glycine). Experimental data indicate that Ω(exp) (YWG) > Ω(exp) (WGY) ≈ Ω(exp) (YGW). The energy distributions of conformations obtained from tiers of simulated annealing molecular dynamics (SAMD) were analyzed using a wide array of density functionals. These quantum mechanical energy distributions do not agree with the MD data, which leads to structural differences between the SAMD and DFT conformations. The latter structures are obtained by reoptimization of the SAMD geometries, and are the only suite of structures that reproduce the experimental trend in analyte separability. In the absence of fitting Lennard Jones potentials that reproduce experimental results for the Trajectory Method, the Exact Hard Sphere Scattering method produced numerical values that are in best agreement with the experimental cross sections obtained in He drift gas.
Background The impact of telemedicine on ambulatory care quality is a key question for policymakers as they navigate payment reform for remote care. Objective To evaluate whether utilizing telemedicine in the first 9 months of the COVID-19 pandemic impacted performance on a diabetes quality of care measure for patients at a large academic medical center. We hypothesized care quality would reduce less among telemedicine users. Design Quasi-experimental design using binomial logistic regression. Covariates included age, gender, race, ethnicity, type of insurance, hierarchical condition category score, primary language at the individual level, and zip code–level income. Participants All adult patients younger than 75 years of age diagnosed with type 2 diabetes mellitus (N = 16,588) as of 3/19/2020 at a single academic health center. Interventions Completion of one or more telemedicine encounters with an institutional primary care physician or endocrinologist between 3/19/2020 and 12/19/2020. Main Measures The components met in a five-item composite measure of diabetes quality of care, as of patients’ last clinical encounter. Items were (1) systolic blood pressure less than 140 mmHg, (2) hemoglobin A1c less than 8.0%, (3) using a statin and (4) aspirin, and (5) tobacco non-use. Key Results From the pre- to post-period, the probability of meeting any given component of the composite measure for patients only utilizing in-person care was 21% lower (OR, 95% CI 0.79; 0.76, 0.81) and for the telemedicine users 2% lower (OR 0.98; 0.85, 1.13). There was an increased likelihood of meeting any given component among telemedicine users compared to in-person care alone (OR 1.25; 1.08, 1.44). Conclusions Patients with diabetes utilizing telemedicine performed similarly on a composite measure of diabetes care quality compared to before the pandemic. Those not utilizing telemedicine had reductions. Telemedicine use maintained quality of care for patients with diabetes during the first 9 months of the COVID-19 pandemic.
Background Broadband access has been highlighted as a national policy priority to improve access to care in rural communities. Objective To determine whether broadband internet availability was associated with telemedicine adoption among a rural patient population in western Tennessee. Methods Observational study using electronic medical record data from March 13th, 2019 to March 13th, 2021. Multivariable logistic regression incorporating individual-level characteristics with broadband availability, income, educational attainment, and primary care physician supply at the zip code level, and rural status as determined at the county level. Setting Single health system in western Tennessee. Participants Adult patients with one or more in-person or remote encounter in a health system in western Tennessee and residing in western Tennessee between March 13th, 2019 and March 13th, 2021 (N = 54,688). Outcome measures Completion of one or more video encounters in the year following March 13th, 2020 (N = 3199; 7%). Our primary characteristic of interest was the proportion of residents in each zip code with access to the internet meeting the Federal Communications Commission definition of broadband access, adjusting for age, gender, race, income, educational attainment, insurance type, rural status, and primary care provider supply. Results Patients in a rural western Tennessee health system were predominantly white (79%), residing in rural zip codes (73%) with median household incomes ($52,085) less than state and national averages. Patients residing in a zip code where there is 80 to 100% broadband access compared to 0 to 20% were more likely in the year following March 13th, 2020 to have completed both telemedicine and in-person visits ([OR; 95% CI] 1.57; 1.29, 1.94), completed only telemedicine visits (2.26; 1.71, 2.97), less likely to have only completed in-person visits (0.81; 0.74, 0.89), but no more or less likely to have accessed no care (1.07; 0.97, 1.18). Discussion The availability of broadband internet was shown to be one of many factors associated with the utilization of telemedicine for a rural, working-class community after March 13th, 2020. Conclusions Access to broadband internet is a determinant of access to telemedicine for patients in rural communities and should be a priority for policymakers interested in improving health and access to care for rural patients.
Background Depression is associated with a higher risk for experiencing barriers to care, unmet social needs, and poorer economic and mental health outcomes. Objective To determine the impact of COVID-19 on ability to access care, social and economic needs, and mental health among Medicare beneficiaries with and without depression. Design and Participants Cross-sectional study using data from the 2020 Medicare Current Beneficiary Survey COVID-19 Summer Supplement Public Use File. Main Measures Access to medical care, inability to access food, medications, household supplies, pay rent or mortgage, feelings of economic security, and mental health effects since COVID-19, risk-adjusted for sociodemographic and clinical characteristics. Key Results Participants were 11,080 Medicare beneficiaries (nationally representative of 55,960,783 beneficiaries), 27.0% with and 73.0% without a self-reported history of depression. As compared to those without a history of depression, Medicare beneficiaries with a self-reported history of depression were more likely to report inability to get care because of COVID-19 (aOR = 1.28, 95% CI, 1.09, 1.51; P = 0.003), to get household supplies such as toilet paper (aOR = 1.32, 95% CI, 1.10, 1.58; P = 0.003), and to pay rent or mortgage (aOR = 1.64, 95% CI, 1.07, 2.52; P = 0.02). Medicare beneficiaries with a self-reported history of depression were more likely to report feeling less financially secure (aOR = 1.43, 95% CI, 1.22, 1.68; P < 0.001), more stressed or anxious (aOR = 1.68, 95% CI, 1.49, 1.90; P < 0.001), more lonely or sad (aOR = 1.97, 95% CI, 1.68, 2.31; P < 0.001), and less socially connected (aOR = 1.27, 95% CI, 1.10, 1.47; P = 0.001). Conclusion A self-reported history of depression was associated with greater inability to access care, more unmet social needs, and poorer economic and mental health outcomes, suggesting greater risk for adverse health outcomes during COVID-19. Supplementary Information The online version contains supplementary material available at 10.1007/s11606-021-06990-4.
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