We report on charge transport across self-assembled monolayers (SAMs) of short tau peptides by probing the electron tunneling rates and quantum mechanical simulation. We measured the electron tunneling rates across SAMs of carboxyl-terminated linker molecules (C6H12O2S) and short cis-tau (CT) and trans-tau (TT) peptides, supported on template-stripped gold (AuTS) bottom electrode, with Eutectic Ga

The health and welfare of older adults have raised increasing attention due to global aging. Cycling is a physical activity and mode of transportation to enhance the mobility and quality of life among older adults. Nevertheless, the planning strategies to promote cycling among older adults are underutilized. Therefore, this paper describes the nonlinear associations of the built environment with c

Suicide is an extreme, tragic act and an important subject for social inquiry. It is the rising public health issue prevalent in the Himalayan range of Pakistan. The young and educated population is more prone to suicide instead of using this prime phase of age productively. Unfortunately, the suicide problem remains unaddressed, the causes remain undefined, solutions are not in the works, and in

Aim To explore the temporal impact of mild COVID-19 on need for primary and specialist health care services. Methods In all adults (≥20 years) tested for SARS-CoV-2 in Norway March 1st 2020 to February 1st 2021 (N = 1 401 922), we contrasted the monthly all-cause health care use before and up to 6 months after the test (% relative difference), for patients with a positive test for SARSCoV-2 (non-h

(1) Background: Inpatient falls are a serious threat to patients’ safety and their extrinsic factors are, at present, insufficiently described. Additionally, hospital overcrowdedness is known for its malicious effects but its relation to the inpatient falls is currently underexplored. The aim of this study was to explore the distribution of falls and their extrinsic characteristics amongst a range

Why is it that semidefinite relaxations have been so successful in numerous applications in computer vision and robotics for solving non-convex optimization problems involving rotations? In studying the empirical performance, we note that there are few failure cases reported in the literature, in particular for estimation problems with a single rotation, motivating us to gain further theoretical u

N-acylated substituted β 3 oligoamides are known to form unique supramolecular nanorods based on a 3-point hydrogen bond self-assembly motif. This motif is an intermolecular extension of the hydrogen bonding network that stabilizes the 14-helix secondary structure unique to β 3 oligoamides. Acetylation of the N-terminus of the molecule provides the necessary third hydrogen bond pair of the motif.

The investigation of compounds capable of strongly and selectively interacting with DNA comprises a field of research in constant development. In this work, we demonstrate that a trinuclear coordination complex based on a dinuclear Fe(III)Zn(II) core designed for biomimicry of the hydrolytic enzyme kidney bean purple acid phosphatase, containing an additional pendant arm coordinating a Pd(II) ion,

The lack of satisfactory treatment for persistent pain profoundly impairs the quality of life for many patients. Stimulation of brainstem pain control systems can trigger powerful analgesia, but their complex network organization frequently prevents separation of analgesia from side effects. To overcome this long-standing challenge, we developed a biocompatible gelatin-embedded cluster of ultrathi

The ionic liquids (ILs) 1-Ethyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide [EMMIM][TFSI], 1-Ethyl-3-methylimidazolium trifluoromethanesulfonate [EMIM][OTf] and 1-Ethyl-3-methylimidazolium dicyanamide [EMIM][DCA] were evaporated by effusion and a time-of-flight (TOF) instrument was employed as the mass analyzer while vacuum ultraviolet (VUV) light in the energy range 9–20 eV was used

The direct reaction between carbohydrates and CO2 has recently attracted attention in the context of cellulose dissolution and derivatization as well as carbon capture applications. We have directly demonstrated the formation of cellulose carbonate upon the introduction of CO2 into a non-aqueous cellulose solution by nuclear magnetic resonance spectroscopy. Comparison of the observed spectra with

Electrostatic interactions play crucial roles in protein function. Measuring pKa value perturbations upon complex formation or self-assembly of e.g. amyloid fibrils gives valuable information about the effect of electrostatic interactions in those processes. Site-specific pKa value determination by solution NMR spectroscopy is challenged by the high molecular weight of amyloid fibrils. Here we rep

Micellization brought about by nonclassical hydrophobic effect invokes enthalpy as the driving force. Thus, the underlying molecular phenomena differ from the entropically dominated hydrophobic effect. In quest for a molecular-scale understanding, we report on the molecular arrangement of nonamphiphilic structures of an anionic boron cluster compound, COSAN. We synergistically combine experimental

We investigated specific anion binding to basic amino acid residues as well as to a range of patchy protein models. This microscopic information was subsequently used to probe protein–protein interactions for aqueous lysozyme solutions. Using computer simulations to study both atomistic and coarse grained protein molecules, it is shown that the ion–protein interaction mechanism as well as magnitud

Hvorfor skal den vigtige debat om Spotifys indflydelse på musiklytning og musikoplevelse ende som et ufrugtbart møde mellem et personangreb og en forsvarstale? Er Seismografs læsere mon blevet klogere på, hvad Spotifys digitale infrastruktur kan gøre ved brugerens lytteoplevelse? Streaming-forskeren Andreas Helles Pedersen hiver et tredje øre ind i debatten.

We investigate specific anion binding to a range of patchy protein models and use our results to probe protein-protein interactions for aqueous lysozyme solutions. Our molecular simulation studies show that the ion-protein interaction mechanism and strength largely depend on the nature of the interfacial amino acid residues. Via direct ion pairing, small anions interact with charged side-chains wh

Using molecular dynamics simulations in an explicit aqueous solvent, we examine the binding of fluoride versus iodide to a spherical macromolecule with both hydrophobic and positively charged patches. Rationalizing our observations, we divide the ion association interaction into two mechanisms: (1) poorly solvated iodide ions are attracted to hydrophobic surface patches, while (2) the strongly sol

For a series of biologically relevant anions, we present free energy changes upon replacing potassium with sodium in a contact ion pair. Calculations performed using a combination of molecular dynamics simulations and ab initio methods demonstrate the ordering of anions in a Hofmeister series. Small anionic groups such as carboxylates preferentially pair with sodium, while intermediate cases such

Proteins in the living cell can interact with a wide variety of solutes, ranging from ions, peptides, other proteins, DNA to membranes. Charged groups play a major role and solution conditions such as pH and ionic strength can modulate the interactions significantly. Describing these systems in a statistical mechanical framework involves thousands of pair-interactions and therefore a certain amoun