Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory

The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the constituent monomers. The orthogonality condition is preserved in the solution of the Kohn-Sham equations through the Pauli blockade method. Numerical implementation of the method provides interaction energies which agree with those obtained from standard supermolecular calculations within less than 0.1% error for three example functionals: Slater-Dirac, PBE0 and B3LYP, and for two model van der Waals dimers: Ne2 and (C2H4)2, and two model H-bond complexes: (HF)2 and (NH3)2.Comment: 6 pages, 1 figure, REVTeX

A screen for transcription factor targets of glycogen synthase kinase-3 highlights an inverse correlation of NFκB and androgen receptor signaling in prostate cancer

This is an open-access article distributed under the terms of the Creative Commons Attribution License.Expression of Glycogen Synthase Kinase-3 (GSK-3) is elevated in prostate cancer and its inhibition reduces prostate cancer cell proliferation, in part by reducing androgen receptor (AR) signaling. However, GSK-3 inhibition can also activate signals that promote cell proliferation and survival, which may preclude the use of GSK-3 inhibitors in the clinic. To identify such signals in prostate cancer, we screened for changes in transcription factor target DNA binding activity in GSK-3-silenced cells. Among the alterations was a reduction in AR DNA target binding, as predicted from previous studies, and an increase in NFκB DNA target binding. Consistent with the latter, gene silencing of GSK-3 or inhibition using the GSK-3 inhibitor CHIR99021 increased basal NFκB transcriptional activity. Activation of NFκB was accompanied by an increase in the level of the NFκB family member RelB. Conversely, silencing RelB reduced activation of NFκB by CHIR99021. Furthermore, the reduction of prostate cancer cell proliferation by CHIR99021 was potentiated by inhibition of NFκB signaling using the IKK inhibitor PS1145. Finally, stratification of human prostate tumor gene expression data for GSK3 revealed an inverse correlation between NFκB-dependent and androgen-dependent gene expression, consistent with the results from the transcription factor target DNA binding screen. In addition, there was a correlation between expression of androgen-repressed NFκB target genes and reduced survival of patients with metastatic prostate cancer. These findings highlight an association between GSK-3/AR and NFκB signaling and its potential clinical importance in metastatic prostate cancer.This study was funded by grants from the Spanish Ministry of Science and Innovation (SAF 2008-00768; SAF2011-30494), the Prostate Cancer Research Foundation (now PCUK) and the Department of Industry, Tourism and Trade (Etortek) and Department of Innovation Technology of the Government of the Autonomous Community of the Basque Country.Peer Reviewe

Free Meixner states

Free Meixner states are a class of functionals on non-commutative polynomials introduced in math.CO/0410482. They are characterized by a resolvent-type form for the generating function of their orthogonal polynomials, by a recursion relation for those polynomials, or by a second-order non-commutative differential equation satisfied by their free cumulant functional. In this paper, we construct an operator model for free Meixner states. By combinatorial methods, we also derive an operator model for their free cumulant functionals. This, in turn, allows us to construct a number of examples. Many of these examples are shown to be trivial, in the sense of being free products of functionals which depend on only a single variable, or rotations of such free products. On the other hand, the multinomial distribution is a free Meixner state and is not a product. Neither is a large class of tracial free Meixner states which are analogous to the simple quadratic exponential families in statistics.Comment: 30 page

Occupation of wood warbler Phylloscopus sibilatrix nests by Myrmica and Lasius ants

Bird nests can provide habitats for various invertebrates, including ectoparasites, scavengers and predators. Records of ants associating with active bird nests mostly involve the insects searching for food, with some exceptional records of ants raising their broods (eggs, larvae or pupae) within songbird nests in tree cavities. We present data for a previously undocumented, but apparently regular, occurrence of ants and their broods within the active nests of a songbird, the wood warbler Phylloscopus sibilatrix (Bechstein, 1793), which builds domed nests on the ground in European forests. Systematic recording found ants, mostly Myrmica ruginodis Nylander, 1846, in 43% of 80 wood warbler nests in the primary forest of Białowieża National Park (Poland) during the springs of 2016-2017, including ant broods in 30%. Ad hoc records from this site in 2004-2015 found ants in a further 29% of 163 nests, including broods in 20%, indicating a regular association. However, examination of 37 nests from secondary forest in Switzerland and Great Britain founds ants in only 14%, and broods in just 5%. We discuss the potential drivers and mechanisms of the observed association between breeding wood warblers and ants, including the apparent difference in frequency between the primary and secondary forests

A screen for transcription factor targets of glycogen synthase kinase-3 highlights an inverse correlation of NFκB and androgen receptor signaling in prostate cancer

Expression of Glycogen Synthase Kinase-3 (GSK-3) is elevated in prostate cancer and its inhibition reduces prostate cancer cell proliferation, in part by reducing androgen receptor (AR) signaling. However, GSK-3 inhibition can also activate signals that promote cell proliferation and survival, which may preclude the use of GSK-3 inhibitors in the clinic. To identify such signals in prostate cancer, we screened for changes in transcription factor target DNA binding activity in GSK-3-silenced cells. Among the alterations was a reduction in AR DNA target binding, as predicted from previous studies, and an increase in NFκB DNA target binding. Consistent with the latter, gene silencing of GSK-3 or inhibition using the GSK-3 inhibitor CHIR99021 increased basal NFκB transcriptional activity. Activation of NFκB was accompanied by an increase in the level of the NFκB family member RelB. Conversely, silencing RelB reduced activation of NFκB by CHIR99021. Furthermore, the reduction of prostate cancer cell proliferation by CHIR99021 was potentiated by inhibition of NFκB signaling using the IKK inhibitor PS1145. Finally, stratification of human prostate tumor gene expression data for GSK3 revealed an inverse correlation between NFκB-dependent and androgen-dependent gene expression, consistent with the results from the transcription factor target DNA binding screen. In addition, there was a correlation between expression of androgen-repressed NFκB target genes and reduced survival of patients with metastatic prostate cancer. These findings highlight an association between GSK-3/AR and NFκB signaling and its potential clinical importance in metastatic prostate cancer

Stem photosynthesis : a key element of grass pea (Lathyrus sativus L.) acclimatisation to salinity

Grass pea (Lathyrus sativus) is a leguminous plant of outstanding tolerance to abiotic stress. The aim of the presented study was to describe the mechanism of grass pea (Lathyrus sativus L.) photosynthetic apparatus acclimatisation strategies to salinity stress. The seedlings were cultivated in a hydroponic system in media containing various concentrations of NaCl (0, 50, and 100 mM), imitating none, moderate, and severe salinity, respectively, for three weeks. In order to characterise the function and structure of the photosynthetic apparatus, Chl a fluorescence, gas exchange measurements, proteome analysis, and Fourier-transform infrared spectroscopy (FT-IR) analysis were done inter alia. Significant differences in the response of the leaf and stem photosynthetic apparatus to severe salt stress were observed. Leaves became the place of harmful ion (Na+) accumulation, and the efficiency of their carboxylation decreased sharply. In turn, in stems, the reconstruction of the photosynthetic apparatus (antenna and photosystem complexes) activated alternative electron transport pathways, leading to effective ATP synthesis, which is required for the efficient translocation of Na+ to leaves. These changes enabled efficient stem carboxylation and made them the main source of assimilates. The observed changes indicate the high plasticity of grass pea photosynthetic apparatus, providing an effective mechanism of tolerance to salinity stress

Semigroups of distributions with linear Jacobi parameters

We show that a convolution semigroup of measures has Jacobi parameters polynomial in the convolution parameter $t$ if and only if the measures come from the Meixner class. Moreover, we prove the parallel result, in a more explicit way, for the free convolution and the free Meixner class. We then construct the class of measures satisfying the same property for the two-state free convolution. This class of two-state free convolution semigroups has not been considered explicitly before. We show that it also has Meixner-type properties. Specifically, it contains the analogs of the normal, Poisson, and binomial distributions, has a Laha-Lukacs-type characterization, and is related to the $q=0$ case of quadratic harnesses.Comment: v3: the article is merged back together with arXiv:1003.4025. A significant revision following suggestions by the referee. 2 pdf figure

Virtual Support for Real-World Movement:Using Chatbots to Overcome Barriers to Physical Activity

Conversational agents (CAs, aka chatbots) for behavioral interventions have great potential to improve patient engagement and provide solutions that can benefit human health. In this study, we examined the potential efficacy of chatbots in assisting with the resolution of specific barriers that people frequently encounter when doing behavioral interventions for the purpose of increasing physical activity (PA). To do this, six common barriers (i.e., things that stand in the way of increasing PA) were targeted (e.g., stress and fatigue), we adopted domain knowledge (i.e., psychological theories and behavioral change techniques) to design six interventions aimed at tackling each of these six barriers. These interventions were then incorporated into consultative conversations, which were subsequently integrated into a chatbot. A user study was conducted on non-clinical samples (n=77) where all participants were presented with three randomly but equally distributed chatbot interventions and a control condition. Each intervention conversation addressed a specific barrier to PA, while the control conversation did not address any barrier. The outcome variables were beliefs in PA engagement, attitudes toward the effectiveness of each intervention to resolve the barrier, and the overall chatbot experience. The results showed a significant increase in beliefs of PA engagement in most intervention groups compared to the control group, and positive attitudes toward the effectiveness of the interventions in reducing their respective barriers to PA, and positive chatbot experience. The results demonstrate that theory-grounded interventions delivered by chatbots can effectively help people overcome specific barriers to PA, thereby increasing their beliefs in PA engagement. These promising findings indicate that chatbot interventions can be an accessible and widely applicable solution for a larger population to promote PA.</p