We have developed automatic methods to calculate multipoles and anisotropic polarizabilities for all atoms and bond centers in a protein and to include such a model in the calculation of electronic properties at any level of quantum mechanical theory. This approach is applied for the calculation of the electronic spectra of retinal in rhodopsin at the CASPT2//CASSCF level (second-order multiconfig

The need for ad hoc networks arises when a number of mobile nodes gather in one particular location and form autonomous networks. Ad hoc networks can be adjoined to the Internet, introducing routing and addressing issues that require new features from ad hoc networking protocols. The Internet Gateway can offer global addressability and bidirectional Internet connectivity to every node in the ad ho

This paper addresses the inverse problem of reconstructing a medium’s instantaneous, nonlinear response to electromagnetic excitation. Using reflection and transmission data for an almost arbitrary incident field on a homogeneous slab, we are able to obtain the nonlinear constitutive relations for both electric and magnetic fields, with virtually no assumptions made on the specific form of the rel

PCR-based methods have been increasingly used in diagnosis of parasitic diseases. Over 40 morphospecies of avian malaria parasites of the genus Plasmodium have been described. However, only nine of them have been identified on the level of their mitochondrial cytochrome b (cyt b) gene lineages, which are frequently used in molecular biology studies of avian blood haemosporidian parasites. In this

The extent to which an individual’s (or a group’s) creative potential is expressed depends considerably on the environment in which that individual (or group) works. To understand scientific and technological creativity, one needs to analyze the interactions between individuals or groups and their environment. We put forward the concept of a creative knowledge environment (CKE) to examine the envi

In this study, laccase from Cerrena unicolor as a highly active enzyme was adsorptively immobilized on the surface of graphite electrode. The electrode inserted into flow-injection system served as a biosensor for detection of polyphenols, including flavonoids. We used catechin hydrate, epicatechin, epicatechin gallate, prodelphinidin, and caffeic acid as a target compounds in determination. The p

It is known that the overall charge of a protein can change as the molecule approaches a charged object like another protein or a cell membrane. We have formalized this mechanism using a statistical mechanical framework and show how this rather overlooked interaction increases the attraction between protein molecules. From the theory, we can identify a unique property, the protein charge capacitan

Melt mixed blends of ethylene-propylenerubber (EPR) and polydimethylsiloxane (PDMS) were studied with regard to the composition dependence of the dynamic viscoelastic properties in relation to their morphology. Differential scanning calorimetry, scanning electron microscopy, and dynamic mechanical analysis (DMA) were used together with theoretical predictions to characterize the blends. The invest

Shells of Arctica islandica collected between 1884 and 2004 from A-resund, Kattegat and Skagerrak (Swedish West Coast) were used to monitor local climate variations and the influence of human activities on the local environment. For this purpose, we analysed the growth, structure and chemical composition of these shells and compared them with shells collected from Kiel Bay, Norway and Iceland. The

Tanzania has come a long way in her market-oriented reforms of the past fifteen years, but the performance of agriculture has been less than satisfactory. This paper estimates supply elasticities for individual crops as well as for commodity aggregates (cash and food crops) in order to investigate whether this performance is due to a lack of response on the part of farmers or on other factors. The

BACKGROUND : Recruitment and activation of eosinophils have been studied intensely in asthma and other allergic diseases. Less is known about the infiltration and behaviour of eosinophils during gastric ulcer healing. AIM : To examine the tissue infiltration and activation of eosinophils in the ulcer margin at different time points after ulcer induction (days 1-15). METHODS : Eosinophil peroxidase

Background-To explore potential interrelationships between lipoprotein-associated phosholipase A2 (Lp-PLA(2)), the metabolic syndrome (MetS), and incident cardiovascular disease (CVD). Methods and Results-MetS was defined by the National Cholesterol Education Program Adult treatment Panel III criteria in 4480 nondiabetic Malmo Diet and Cancer Study subjects without history of CVD. Incidence of fir

Insulin resistance has been proposed to be the underlying disorder of the so-called metabolic or insulin resistance syndrome, which represents the clustering in the same individual of several cardiovascular risk factors, such as type 2 diabetes mellitus, hypertension, abdominal obesity, elevated triglycerides and low high-density lipoprotein-cholesterol. As far as the connection of insulin resista

According to a recently developed density functional theory, athermal polymer solutions, in which the solvent particles are smaller than the monomers, may undergo a bulk fluid-fluid phase separation, driven by excluded volume effects. In recent work, we showed that an inert surface immersed in the dilute polymer phase can, in principle, be wetted by the condensed phase. However, we show here that

Objective: Mismatch responses are elicited to changes in sound streams in healthy newborns. In the ideal case, these responses can predict cognitive problems later in life. We employed a multiple deviant paradigm for a fast assessment of the ability of the newborn brain to respond to various types of acoustic changes. Methods: In 12 healthy newborns, we recorded all electroencephalogram (EEG) and

The MYCN protooncogene is involved in the control of cell proliferation, differentiation, and survival of neuroblasts. Deregulation of MYCN by gene amplification contributes to neuroblastoma development and is strongly correlated to advanced disease and poor outcome, emphasizing the urge for new therapeutic strategies targeting MYCN function. The transcription factor N-Myc, encoded by MYCN, regula

BACKGROUND AND OBJECTIVE: Although smoking is associated with an increased incidence of cardiovascular disease and death, many smokers remain healthy after many years of smoking. Our objective was to assess whether this variation is related to rate of decline of respiratory function. DESIGN: This was a population-based cohort study, its subjects being men born in 1914 from Malmo, Sweden. METHODS:

Aim: To assess the diagnostic concordance of SCID-II and clinicians' estimation of DSM-III-R personality disorders of substance abusers. Method: Clinical diagnoses of substance abusers in inpatient treatment were compared with SCID-II diagnoses (N = 138). Findings: The overall prevalence of personality disorder was 79% for clinical diagnosis and 80% for SCID-H diagnosis. Substantial agreement was