We have compared two approaches to calculate relative binding free energies employing molecular dynamics simulations at the combined quantum-mechanical/molecular mechanics (QM/MM) level. As a test case, we study the binding of nine cyclic carboxylate ligands to the octa-acid deep-cavitand host system. The ligand is treated with the semiempirical PM6-DH+ QM method. In the first approach, we perform

Olive oil and table olives are rich sources of biophenols, which provides a unique taste, aroma and potential health benefits. Specifically, green olive drupes are enriched with oleuropein, a bioactive biophenol secoiridoid. Olive oil contains hydrolytic derivatives such as hydroxytyrosol, oleacein and elenolate from oleuropein as well as tyrosol and oleocanthal from ligstroside. Biophenol secoiri

III-V semiconductor nanowires are a platform for next-generation photovoltaics. An interesting research direction is to embed a nanowire array in a transparent polymer, either to act as a stand-alone flexible solar cell, or to be stacked on top of a conventional Si bottom cell to create a tandem structure. To optimize the tandem cell performance, high energy photons should be absorbed in the nanow

The incidence of cancer is increasing worldwide and metastatic disease, through the spread of circulating tumor cells (CTCs), is responsible for the majority of the cancer deaths. Accurate monitoring of CTC levels in blood provides clinical information supporting therapeutic decision making, and improved methods for CTC enumeration are asked for. Microfluidics has been extensively used for this pu

PURPOSE: To define the radiographic prevalence of scaphotrapeziotrapezoid (STT) osteoarthrosis (OA) in a cohort of patients presenting to a hand surgeon for any complaint. The secondary purpose was to evaluate coexisting thumb carpometacarpal (CMC) joint OA.METHODS: Seven hundred radiographs were evaluated for presence and degree of STT and thumb CMC arthritic changes in consecutive patients prese

In this paper we propose an autotuning method that combines a setup for decentralized relay autotuning of two-input two-output systems with an identification method that uses short experiments to estimate up to second-ordertime-delayed systems. A small modification of the experiment gives better low-frequency excitation and improved models. The method is successfully demonstrated in simulations an

Background: Environmental challenges may affect both the exposed individuals and their offspring. We investigated possible adaptive aspects of such cross-generation transmissions, and hypothesized that chronic unpredictable food access would cause chickens to show a more conservative feeding strategy and to be more dominant, and that these adaptations would be transmitted to the offspring. Methodo

Background: Prognostic factors in patients with localized primary cutaneous malignant melanoma (CMM) are well described. However, prognostic factors for recurrence are less documented. Objectives: The aim of this study was to identify prognostic risk factors for first recurrence in patients with localized stages I-II CMM using population-based data. Methods: This study included 1437 CMM patients r

This paper provides regional GDP estimates for the 24 Swedish regions (NUTS-3) for the benchmark year 1571 and for 11 ten-year benchmarks for the period 1750-1850. The 1571 estimates are based on tax sources and agricultural statistics. The 1750-1850 estimates are produced following the widely used methodology by Geary and Stark (2002): labour force figures from population censuses at regional lev

Objectives: To measure treatment fidelity and to evaluate patient and clinician experiences with Brief Admission Skåne (BAS) over the pilot phase and first five months of the intervention phase of a randomized controlled trial (RCT) testing BAS. The purpose of the RCT is to determine whether BAS can reduce the frequency of acute psychiatric admissions for individuals with borderline personality di

This article presents a summary of what has been achieved during the last 20 years within the project 'The hawkweeds (Hieracium s.s.) of Sweden' in general, and concerning Hieracium sect. Vulgata in particular, a review of our present understanding of the taxonomy and evolution of this group, as well as some new results and classifications that will be implemented in a forthcoming monographic trea

The diesel engine is one of the most economic power sources and is therefore used in a range of technical solutions. The low fuel consumption combined with high engine performance makes it attractive for transportation vehicles. They are relatively unproblematic in terms of emissions of carbon-monoxide and hydrocarbons but, on the other hand, they are associated with high emissions of nitrogen oxi

By introducing a non-fullerene small molecule acceptor as a third component to typical polymer donor: fullerene acceptor binary solar cells, we demonstrate that the short circuit current density (Jsc), open circuit voltage (Voc), power conversion efficiency (PCE) and thermal stability can be enhanced simultaneously. The different surface energy of each component causes most of the non-fullerene ac

A convex envelope for the problem of finding the best approximation to a given matrix with a prescribed rank is constructed. This convex envelope allows the usage of traditional optimization techniques when additional constraints are added to the finite rank approximation problem. Expression for the dependence of the convex envelope on the singular values of the given matrix is derived and global

In contrast to the efficient market hypothesis (EMH), the noisy market hypothesis (NMH) asserts that prices are but noisy indications of fundamental values. The authors study losses in certainty equivalents of investing according to one hypothesis (NMH or EMH) when the other is true. Their findings suggest that, for reasonable parameter values, investing according to the EMH when the NMH is true y