On Properties of Distance-Based Entropies on Fullerene Graphs.

In this paper, we study several distance-based entropy measures on fullerene graphs. These include the topological information content of a graph I a ( G ) , a degree-based entropy measure, the eccentric-entropy I f σ ( G ) , the Hosoya entropy H ( G ) and, finally, the radial centric information entropy H e c c . We compare these measures on two infinite classes of fullerene graphs denoted by A 12 n + 4 and B 12 n + 6 .

Interfacial Stress in the Development of Biologics: Fundamental Understanding, Current Practice, and Future Perspective.

Biologic products encounter various types of interfacial stress during development, manufacturing, and clinical administration. When proteins come in contact with vapor-liquid, solid-liquid, and liquid-liquid surfaces, these interfaces can significantly impact the protein drug product quality attributes, including formation of visible particles, subvisible particles, or soluble aggregates, or changes in target protein concentration due to adsorption of the molecule to various interfaces. Protein aggregation at interfaces is often accompanied by changes in conformation, as proteins modify their higher order structure in response to interfacial stresses such as hydrophobicity, charge, and mechanical stress.

Classical Molecular Dynamics with Mobile Protons.

An important limitation of standard classical molecular dynamics simulations is the inability to make or break chemical bonds. This restricts severely our ability to study processes that involve even the simplest of chemical reactions, the transfer of a proton. Existing approaches for allowing proton transfer in the context of classical mechanics are rather cumbersome and have not achieved widespread use and routine status.

The heat shock response and humoral immune response are mutually antagonistic in honey bees.

The honey bee is of paramount importance to humans in both agricultural and ecological settings. Honey bee colonies have suffered from increased attrition in recent years, stemming from complex interacting stresses. Defining common cellular stress responses elicited by these stressors represents a key step in understanding potential synergies.

Response to Comment on "Open-ocean fish reveal an omnidirectional solution to camouflage in polarized environments".

Cronin et al take issue with our evidence for polarocryptic carangid fish based on concerns of pseudoreplication, our contrast metric, and habitat. We clarify (i) the importance of camouflage in near-surface open ocean environments and (ii) the use of a Stokes contrast metric and further (iii) conduct individual-based statistics on our data set to confirm the reported polarocrypsis patterns.

Divergent forms of endoplasmic reticulum stress trigger a robust unfolded protein response in honey bees.

Honey bee colonies in the United States have suffered from an increased rate of die-off in recent years, stemming from a complex set of interacting stresses that remain poorly described. While we have some understanding of the physiological stress responses in the honey bee, our molecular understanding of honey bee cellular stress responses is incomplete. Thus, we sought to identify and began functional characterization of the components of the UPR in honey bees.

Open-ocean fish reveal an omnidirectional solution to camouflage in polarized environments.

Despite appearing featureless to our eyes, the open ocean is a highly variable environment for polarization-sensitive viewers. Dynamic visual backgrounds coupled with predator encounters from all possible directions make this habitat one of the most challenging for camouflage. We tested open-ocean crypsis in nature by collecting more than 1500 videopolarimetry measurements from live fish from distinct habitats under a variety of viewing conditions.

Pathways to change: Use trajectories following trauma-informed treatment of women with co-occurring post-traumatic stress disorder and substance use disorders.

Introduction And Aims: Despite advances towards integration of care for women with co-occurring substance use disorder (SUD) and post-traumatic stress disorder (PTSD), low abstinence rates following SUD/PTSD treatment remain the norm. The utility of investigating distinct substance use trajectories is a critical innovation in the detection and refining of effective interventions for this clinical population.

Design And Methods: The present study reanalysed data from the largest randomised clinical trial to date for co-occurring SUD and PTSD in women (National Drug Abuse Treatment Clinical Trials Network; Women and Trauma Study).

Structural differentiation of graphs using Hosoya-based indices.

In this paper, we introduce the Hosoya-Spectral indices and the Hosoya information content of a graph. The first measure combines structural information captured by partial Hosoya polynomials and graph spectra. The latter is a graph entropy measure which is based on blocks consisting of vertices with the same partial Hosoya polynomial.

Risk factors for prehypertension in the community: a prospective analysis from the Western New York Health Study.

Background And Aim: Prehypertension is an increasingly highly prevalent condition in the general population, and is associated with an increased risk for coronary heart disease and stroke. However, evidence from population-based studies of the risk factors for prehypertension is scant. We sought to examine the predictors of progression from normotension to prehypertension in a community-based population from Western New York.

Uncovering cryptic diversity and refugial persistence among small mammal lineages across the Eastern Afromontane biodiversity hotspot.

The Eastern Afromontane region of Africa is characterized by striking levels of endemism and species richness accompanied by significant conservation threat, a pattern typical across biodiversity hotspots. Using multi-locus molecular data under a coalescent species tree framework we identify major cryptic biogeographic patterns within and between two endemic montane small mammal species complexes, Hylomyscus mice and Sylvisorex shrews, co-distributed across the Albertine Rift and Kenya Highlands of the Eastern Afromontane Biodiversity Hotspot (EABH). Hypotheses put forward to account for the high diversity of the region include retention of older palaeo-endemic lineages across major regions in climatically stable refugia, as well as the accumulation of lineages associated with more recent differentiation between allopatric populations separated by unsuitable habitat during periods of Pleistocene aridification.

High-resolution correlation spectroscopy of ¹³C spins near a nitrogen-vacancy centre in diamond.

Spin complexes comprising the nitrogen-vacancy centre and neighbouring spins are being considered as a building block for a new generation of spintronic and quantum information processing devices. As assembling identical spin clusters is difficult, new strategies are being developed to determine individual node structures with the highest precision. Here we use a pulse protocol to monitor the time evolution of the (13)C ensemble in the vicinity of a nitrogen-vacancy centre.

Membrane interactions and pore formation by the antimicrobial peptide protegrin.

Protegrin is an antimicrobial peptide with a β-hairpin structure stabilized by a pair of disulfide bonds. It has been extensively studied by solid-state NMR and computational methods. Here we use implicit membrane models to examine the binding of monomers on the surface and in the interior of the membrane, the energetics of dimerization, the binding to membrane pores, and the stability of different membrane barrel structures in pores.

Nitrogen-vacancy-assisted magnetometry of paramagnetic centers in an individual diamond nanocrystal.

Semiconductor nanoparticles host a number of paramagnetic point defects and impurities, many of them adjacent to the surface, whose response to external stimuli could help probe the complex dynamics of the particle and its local, nanoscale environment. Here, we use optically detected magnetic resonance in a nitrogen-vacancy (NV) center within an individual diamond nanocrystal to investigate the composition and spin dynamics of the particle-hosted spin bath. For the present sample, a ∼45 nm diamond crystal, NV-assisted dark-spin spectroscopy reveals the presence of nitrogen donors and a second, yet-unidentified class of paramagnetic centers.

Influence of the membrane dipole potential on peptide binding to lipid bilayers.

The implicit membrane model IMM1 is extended to include the membrane dipole potential and applied to molecular dynamics simulations of the helical peptides alamethicin, WALP23, influenza hemagglutinin fusion peptide, HIV fusion peptide, magainin, and the pre-sequence of cytochrome c oxidase subunit IV (p25). The results show that the orientation of the peptides in the membrane can be influenced by the dipole potential. The binding affinity of all peptides except for the hemagglutinin fusion peptide decreases upon increase of the dipole potential.

Transmembrane helix association affinity can be modulated by flanking and noninterfacial residues.

The GxxxG sequence motif mediates the association of transmembrane (TM) helices by providing a site of close contact between them. However, it is not sufficient for strong association. For example, both bacteriophage M13 major coat protein (MCP) and human erythrocyte protein glycophorin A (GpA) contain a GxxxG motif in their TM domains and form a homodimer, but the association affinity of MCP, measured by the ToxCAT in vivo assay, is dramatically weaker than that of GpA.

Percolation theory relates corticocancellous architecture to mechanical function in vertebrae of inbred mouse strains.

Complex corticocancellous skeletal sites such as the vertebra or proximal femur are connected networks of bone capable of transferring mechanical loads. Characterizing these structures as networks may allow us to quantify the load transferring behavior of the emergent system as a function of the connected cortical and trabecular components. By defining the relationship between certain physical bone traits and mechanical load transfer pathways, a clearer picture of the genetic determinants of skeletal fragility can be developed.

Modeling fatty acid delivery from intestinal fatty acid binding protein to a membrane.

Intestinal fatty acid binding protein (IFABP) interacts with biological membranes and delivers fatty acid (FA) into them via a collisional mechanism. However, the membrane-bound structure of the protein and the pathway of FA transfer are not precisely known. We used molecular dynamics (MD) simulations with an implicit membrane model to determine the optimal orientation of apo- and holo-IFABP (bound with palmitate) on an anionic membrane.

Indirect detection of NMR via geometry-dependent dipolar fields, revisited.

We explore the dipolar interactions between two separate nuclear spin ensembles in a mixture containing oil and water. Here we expand initial results [C.A.

An estimate of anisotropic poroelastic constants of an osteon.

The anisotropic poroelastic constants of an osteon are estimated by micromechanical analysis. Two extreme cases are examined, the drained and the undrained elastic constants. The drained elastic constants are the porous medium's effective elastic constants when the fluid in the pores easily escapes and the pore fluid can sustain no pore pressure.

Water at biomolecular binding interfaces.

Water molecules are often found at the binding interface of biomolecular complexes mediating the interaction between polar groups via hydrogen bonds, or simply filling space providing van der Waals interactions. Recent studies have demonstrated the importance of taking such water molecules into account in docking and binding affinity prediction. Here, we review the recent experimental and theoretical work aimed at quantifying the influence of interfacial water on the thermodynamic properties of binding.