Care Coordination in Primary Care: Views of Clinicians and Clinic Leaders.

Background: Care coordination is an important strategy for addressing patient needs and improving outcomes of care.

Purpose: The Minnesota Care Coordination Effectiveness Study sought to better understand the perspectives and experiences of clinicians/clinic leaders regarding the value, barriers, and facilitators for care coordination in primary care.

Methods: We conducted semi-structured interviews with 18 clinic managers, physicians, and advanced practice clinicians.

Patient Experiences and Perceptions of Care Coordination in Primary Care.

Background: Understanding patient perceptions of care coordination in primary care can help improve responsiveness to patients' needs, outcomes, and quality of care.

Purpose: The purpose of this study was to explore patient experiences and perceptions of care coordination in primary care.

Method: Interviews with 13 patients from 10 clinics were conducted and analyzed using directed content analysis.

Heteromultivalency enables enhanced detection of nucleic acid mutations.

Detecting genetic mutations such as single nucleotide polymorphisms (SNPs) is necessary to prescribe effective cancer therapies, perform genetic analyses and distinguish similar viral strains. Traditionally, SNP sensing uses short oligonucleotide probes that differentially bind the SNP and wild-type targets. However, DNA hybridization-based techniques require precise tuning of the probe's binding affinity to manage the inherent trade-off between specificity and sensitivity.

The Impact of COVID-19 on Patients Receiving Care Coordination in Primary Care: A Qualitative Study.

Introduction: Care coordination addresses the needs of patients with complex chronic illness and psychosocial issues, coordinating their care and social needs. It is not known how such patients receiving these services managed during the COVID-19 pandemic. The objective of this study was to learn how the health, health care, social needs, and finances of patients receiving care coordination were affected by the disruptions caused by the COVID-19 pandemic.

The Role of Care Coordination: A Qualitative Study of Care Coordinator Perceptions.

Background: Care coordination is important for patients with complex needs; yet, little is known about the factors impacting implementation from the care coordinator perspective.

Purpose: To understand how care coordination implementation differs across clinics and what care coordinators perceive as barriers and facilitators of effective coordination.

Methods: Nineteen care coordinators from primary care clinics in Minnesota participated in interviews about their perceptions of care coordination.

Challenges and opportunities in current vaccine technology and administration: A comprehensive survey examining oral vaccine potential in the United States.

This study provides a snapshot of the current vaccine business ecosystem, including practices, challenges, beliefs, and expectations of vaccine providers. Our team focused on providers' firsthand experience with administering vaccines to determine if an oral vaccine (e.g.

Subtle changes in pH affect the packing and robustness of fatty acid bilayers.

Connecting molecular interactions to emergent properties is a goal of physical chemistry, self-assembly, and soft matter science. We show that for fatty acid bilayers, vesicle rupture tension, and permeability to water and ions are coupled to pH alterations to lipid packing. A change in pH of one, for example, can halve the rupture tension of oleic acid membranes, an effect that is comparable to increasing lipid unsaturation in phospholipid systems.

Free energy of micellization of dodecyl phosphocholine (DPC) from molecular simulation: Hybrid PEACH-BAR method.

A new method to extract the free energy of aggregation versus aggregate size from molecular simulation data is proposed and applied to a united atom model of the zwitterionic surfactant dodecyl phosphocholine in water. This system's slow dissociation rate and low critical micelle concentration (CMC of approximately 1-2 mM) make extraction of cluster free energies directly from simulation results using the "partition-enabled analysis of cluster histogram" (PEACH) method impractical. The new approach applies PEACH to a model with weakened attractions between aggregants, which allows sampling of a continuous range of cluster sizes, then recovers the free energy of aggregation under the original fully-attractive force field using the BAR free energy difference method.

Bulk Self-Assembly of Giant, Unilamellar Vesicles.

The desire to create cell-like models for fundamental science and applications has spurred extensive effort toward creating giant unilamellar vesicles (GUVs). However, a route to selectively self-assemble GUVs in bulk has remained elusive. In bulk solution, membrane-forming molecules such as phospholipids, single-tailed surfactants, and block copolymers typically self-assemble into multilamellar, onion-like structures.

Engineering DNA-Functionalized Nanostructures to Bind Nucleic Acid Targets Heteromultivalently with Enhanced Avidity.

Improving the affinity of nucleic acids to their complements is an important goal for many fields spanning from genomics to antisense therapy and diagnostics. One potential approach to achieving this goal is to use multivalent binding, which often boosts the affinity between ligands and receptors, as exemplified by virus-cell binding and antibody-antigen interactions. Herein, we investigate the binding of heteromultivalent DNA-nanoparticle conjugates, where multiple unique oligonucleotides displayed on a nanoparticle form a multivalent complex with a long DNA target containing the complementary sequences.

Competing factors in grain boundary loop shrinkage: Two-dimensional hard sphere colloidal crystals.

A grain boundary (GB) loop in a two-dimensional solid is the boundary of a domain or grain whose lattice orientation is mismatched with its uniform surroundings. Understanding the factors that influence the rate at which the interior of a GB loop relaxes to the orientation of its surroundings is an important step toward control and predictability of grain coarsening in general. Recent computational and experimental studies looking at the rate of GB loop shrinkage in two-dimensional colloidal hard sphere solids have uncovered contradictory trends: in experiments, GB loops with low misorientation angles shrank the fastest, while in simulations, they persisted the longest.

Ordering of colloidal hard spheres under gravity: from monolayer to multilayer.

The phase behaviour of hard spheres confined by a gravitational potential to a thin layer (up to several monolayers) near a hard, flat surface is investigated using grand canonical Monte Carlo simulation. Depending on the strength of the gravitational field, the bottom monolayer of spheres may adopt uniform hexagonal order before, during, or after the growth of the second layer of particles. The crossover from ordering with a sparsely populated overlayer to ordering with almost one-third of the system's particles forming a second layer is observed upon decreasing the dimensionless Péclet number Pe = mgσ/kBT from 18 to 16.

Partitioning of Size-Mismatched Impurities to Grain Boundaries in 2d Solid Hard-Sphere Monolayers.

Computational studies have been carried out to investigate the equilibrium partitioning of size-mismatched impurities between the bulk solid and grain boundary (GB) environments in 2d hard-sphere monolayers. The solvent repacking Monte Carlo method and a new variation were used to exchange varying numbers and types of particles under conditions of fixed particle fugacities, allowing efficient sampling of impurity particle distributions even within the bulk solid. Measurements of GB stiffness depression arising from the impurities were made via the capillary fluctuation method and found to agree with calculations based on the Gibbs adsorption isotherm, providing a test of the internal consistency of the results.

Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape.

The partition-enabled analysis of cluster histograms (PEACH) method is used to calculate the free energy surface of NaCl aggregation using cluster statistics from MD simulations of small systems (40-90 ions plus solvent) in four solvents. In all cases (pure methanol, pure water, and two methanol/water mixtures) NaCl clusters show a transition from amorphous to rocksalt structure with increasing cluster size. The crossover sizes, and the apparent kinetic barrier to ordering, increase with increasing water content.

Simulations of grain boundaries between ordered hard sphere monolayer domains: Orientation-dependent stiffness and its correlation with grain coarsening dynamics.

The properties of grain boundaries (GBs) between ordered 2-d domains of a hard-sphere monolayer have been investigated using grand canonical Monte Carlo simulations. The capillary fluctuation method was used to determine the GB stiffness over a range of pressures, misorientations, and inclinations. Stiffness was found to be sensitive to misorientation (mismatch in the orientation angle of neighboring grains) but not to depend on inclination (angle between the boundary and the grain orientation).

Size-asymmetrical Lennard-Jones solid solutions: Interstitials and substitutions.

We present simulation studies of solid solutions formed upon compression of mixtures of Lennard-Jones particles with diameter ratios 2:1 and 3:1. Grand canonical Monte Carlo (GCMC) and Gibbs-Duhem integration were used to determine the compositions of coexisting solid and liquid phases at several pressures and fixed temperature. Concentrations of small particles dissolved in interstitial sites of the large-particle lattice, under liquid-solid coexistence conditions, were determined directly from GCMC simulations.

Binding, folding and insertion of a β-hairpin peptide at a lipid bilayer surface: Influence of electrostatics and lipid tail packing.

Antimicrobial peptides (AMPs) act as host defenses against microbial pathogens. Here we investigate the interactions of SVS-1 (KVKVKVKVPPTKVKVKVK), an engineered AMP and anti-cancer β-hairpin peptide, with lipid bilayers using spectroscopic studies and atomistic molecular dynamics simulations. In agreement with literature reports, simulation and experiment show preferential binding of SVS-1 peptides to anionic over neutral bilayers.

Extracting Aggregation Free Energies of Mixed Clusters from Simulations of Small Systems: Application to Ionic Surfactant Micelles.

Micelle cluster distributions from molecular dynamics simulations of a solvent-free coarse-grained model of sodium octyl sulfate (SOS) were analyzed using an improved method to extract equilibrium association constants from small-system simulations containing one or two micelle clusters at equilibrium with free surfactants and counterions. The statistical-thermodynamic and mathematical foundations of this partition-enabled analysis of cluster histograms (PEACH) approach are presented. A dramatic reduction in computational time for analysis was achieved through a strategy similar to the selector variable method to circumvent the need for exhaustive enumeration of the possible partitions of surfactants and counterions into clusters.

Cluster Free Energies from Simple Simulations of Small Numbers of Aggregants: Nucleation of Liquid MTBE from Vapor and Aqueous Phases.

We introduce a global fitting analysis method to obtain free energies of association of noncovalent molecular clusters using equilibrated cluster size distributions from unbiased constant-temperature molecular dynamics (MD) simulations. Because the systems simulated are small enough that the law of mass action does not describe the aggregation statistics, the method relies on iteratively determining a set of cluster free energies that, using appropriately weighted sums over all possible partitions of N monomers into clusters, produces the best-fit size distribution. The quality of these fits can be used as an objective measure of self-consistency to optimize the cutoff distance that determines how clusters are defined.

Line Tension Assists Membrane Permeation at the Transition Temperature in Mixed-Phase Lipid Bilayers.

The umbrella sampling method has been used to evaluate the free energy profile for a large permeant moving through a lipid bilayer, represented using a coarse-grained simulation model, at and below its gel-fluid transition temperature. At the lipid transition temperature, determined to be 302 K for the MARTINI 2.0 model of DPPC, the permeation barrier for passage through an enclosed fluid domain embedded in a patch of gel was significantly lower than that for passage through a fluid stripe domain.

Coarse-grained molecular simulations of the melting kinetics of small unilamellar vesicles.

Simulations of small unilamellar lipid bilayer vesicles have been performed to model their response to an instantaneous rise in temperature, starting from an initial low-temperature structure, to temperatures near or above the main chain transition temperature. The MARTINI coarse-grained force-field was used to construct slabs of gel-phase DPPC bilayers, which were assembled into truncated icosahedral structures containing 13,165 or 31,021 lipids. Equilibration at 280 K produced structures with several (5-8) domains, characterized by facets of lipids packed in the gel phase connected by disordered ridges.

Grand canonical Monte Carlo using solvent repacking: Application to phase behavior of hard disk mixtures.

A new "solvent repacking Monte Carlo" strategy for performing grand canonical ensemble simulations in condensed phases is introduced and applied to the study of hard-disk systems. The strategy is based on the configuration-bias approach, but uses an auxiliary biasing potential to improve the efficiency of packing multiple solvent particles in the cavity formed by removing one large solute. The method has been applied to study the coexistence of ordered and isotropic phases in three binary mixtures of hard disks with a small mole fraction (xL < 0.

Molecular Simulation of the DPPE Lipid Bilayer Gel Phase: Coupling between Molecular Packing Order and Tail Tilt Angle.

The structural properties and thermal stability of dipalmitoylphosphatidylethanolamine (DPPE) in the ordered gel phase have been studied by molecular dynamics simulation using two force fields: the Berger united-atom model and the CHARMM C36 atomistic model. As is widely known, structural features are sensitive to the initial preparation of the gel phase structure, as some degrees of freedom are slow to equilibrate on the simulation time scale of hundreds of nanoseconds. In particular, we find that the degree of alignment of the lipids' glycerol backbones, which join the two hydrocarbon tails of each molecule, strongly affects the tilt angle of the tails in the resulting structures.

Simulation study of the permeability of a model lipid membrane at the fluid-solid phase transition.

When a range of lipid bilayers are melted to the disordered fluid phase from the (much less permeable) ordered gel phase, their permeability to a variety of permeants shows a peak at the transition temperature and drops off with increasing temperature, rather than just rising as melting proceeds. To explore this anomalous behavior, a simulated coarse-grained lipid membrane model that exhibits a phase transition upon expansion or compression was studied to determine how the permeation rate of a simple particle depends on the phase composition in the two-phase region and on particle size. The permeation rate and each phase's area fraction and area density could be directly calculated, along with the probability that the permeant would cross in either phase or in interfacial regions.

Quantum dots encapsulated within phospholipid membranes: phase-dependent structure, photostability, and site-selective functionalization.

Lipid vesicle encapsulation is an efficient approach to transfer quantum dots (QDs) into aqueous solutions, which is important for renewable energy applications and biological imaging. However, little is known about the molecular organization at the interface between a QD and lipid membrane. To address this issue, we investigated the properties of 3.