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In this paper, we review our efforts to use quantum mechanical (QM) methods to improve free-energy estimates of the binding of drug candidates to their receptor proteins. First, we have tested the influence of various implicit solvation models on predictions of the ligand-binding affinity. The accuracy of implicit solvation models strongly depend on the parameterisation, but also on the magnitude

The inclusive and dijet production cross-sections have been measured for jets containing b-hadrons (b-jets) in proton-proton collisions at a centre-of-mass energy of root s = 7 TeV, using the ATLAS detector at the LHC. The measurements use data corresponding to an integrated luminosity of 34 pb(-1). The b-jets are identified using either a lifetime-based method, where secondary decay vertices of b

Background: Celiac disease often goes undiagnosed. Mass screening might be an option to reduce the public health burden of untreated celiac disease. However, mass screening is still controversial since it is uncertain whether the benefits of early detection outweigh the possible negative consequences. Before implementation of screening programs, the experiences of those being identified as cases s

Abstract is not available

The production of mesons containing strange quarks (K-S(0), phi) and both singly and doubly strange baryons (Lambda, (Lambda) over bar, and Xi(-) + (Xi) over bar (+)) are measured at mid-rapidity in pp collisions at root s = 0.9 TeV with the ALICE experiment at the LHC. The results are obtained from the analysis of about 250 k minimum bias events recorded in 2009. Measurements of yields (dN/dy) an

The structural material for test blanket module of fusion reactor developed in India is called Indian Reduced Activation Ferritic Martensitic Steel (In-RAFMS). In this study fracture toughness behaviour of In-RAFM steel is investigated using 0.2T bend samples in ductile brittle transition regime. The conventional MC estimates a non-conservative reference transition temperature, T-0, due to Large S

The outstanding properties of graphene, a single graphite layer, render it a top candidate for substituting silicon in future electronic devices, The so far exploited synthesis approaches, however, require conditions typically achieved in specialized laboratories and result in graphene sheets whose electronic properties are often altered by interactions with substrate materials. The development of

Spectral estimation is an important classical problem that has received considerable attention in the signal processing literature. In this contribution, we propose a novel method for estimating the parameters of sums of complex exponentials embedded in additive noise from regularly or irregularly spaced samples. The method relies on Kronecker's theorem for Hankel operators, which enables us to fo

Based on a combined three locus analysis two new genera, Charcotiana and Amundsenia, are proposed in the lichen family Teloschistaceae, subfamily Xanthorioideae. Charcotiana includes the new species C. antarctica, which is known only from continental Antarctica. The bipolar genus Amundsenia includes the new species A. austrocontinentalis, which is also known only from continental Antarctica, and t

The long term radiological status of screw fixation following scoliosis surgery with all pedicle screw construct is not previously studied.

Abstract in UndeterminedThe manorial system was a salient feature of the pre-industrial economy in Europe from the early middle ages until the late nineteenth century. Despite its importance, it is not usually the main focus of eighteenth- and early nineteenth-century European economic history. Looking at a vital manorial economy, this article deals with land transmissions, a crucial factor in the

CdTe@Cu(OH)(2) nanocomposites were synthesized in aqueous solution by a seed-mediated growth approach. The effect of refluxing time and the concentration of Cu2+ on the preparation of these samples were measured using UV-visible absorption and photoluminescence analysis. The emission peak of the synthesized nanocomposites (CdTe@Cu(OH)(2)) was shifted from 605 (CdTe seed) to 621 nm. The size of CdT

The use of biofuels for road transport in Sweden has increased during the past 10 years as policymakers stimulate demand in response to concerns about climate change. Using a supply chain approach, this paper analyses: (i) existing biofuel supply chains in Sweden (biogas, biodiesel and bioethanol) in terms of security of supply, and (ii) possibilities to achieve synergies between implementation of

Abstract in Norwegian Ved passivering er det vanligvis hovedverbet som får passiv form, mens hjelpeverb og hjelpeverbsaktige verb ikke berøres. Men både i norsk og dansk og svensk finner vi passivkonstruksjoner som avviker fra dette mønsteret. Det forekommer nemlig også at både hjelpeverb og hovedverb har passiv morfologi (dobbel passiv), eller at bare hjelpeverbet har slik markering (opp-ned-pass

For we have the experience of ourselves, of that consciousness which we are, and it is on the basis of this experience that all linguistic connotations are assessed, and precisely through it that language comes to have any meaning at all for us.

Kettle holes are widespread in moraine landscapes. Their hydrological properties may be very vulnerable to changes in climatic conditions. To increase our knowledge of how kettle holes function and how they may be affected by climate change requires a model that can be applied to a variety of them regardless of their properties. We used the PIRFICT time series model to simulate the water levels in

There is a general consensus that enterprise risk management’s (ERM) popularity has resulted from a response to pressure on organizations to holistically manage risk. Multiple frameworks for implementation of ERM contribute to an overall uncertainty regarding the essential components of ERM. This uncertainty carries forward to empirical studies of ERM where results regarding value creation are inc