Synergetic enhancement of organic solar cell thermal stability by wire bar coating and light processing

OPV film deposition by wire-bar coating and light soaking result in polymer:fullerene solar cells with synergetically enhanced thermal stability.</p

AutoClickChem: Click Chemistry in Silico

Academic researchers and many in industry often lack the financial resources available to scientists working in “big pharma.” High costs include those associated with high-throughput screening and chemical synthesis. In order to address these challenges, many researchers have in part turned to alternate methodologies. Virtual screening, for example, often substitutes for high-throughput screening, and click chemistry ensures that chemical synthesis is fast, cheap, and comparatively easy. Though both in silico screening and click chemistry seek to make drug discovery more feasible, it is not yet routine to couple these two methodologies. We here present a novel computer algorithm, called AutoClickChem, capable of performing many click-chemistry reactions in silico. AutoClickChem can be used to produce large combinatorial libraries of compound models for use in virtual screens. As the compounds of these libraries are constructed according to the reactions of click chemistry, they can be easily synthesized for subsequent testing in biochemical assays. Additionally, in silico modeling of click-chemistry products may prove useful in rational drug design and drug optimization. AutoClickChem is based on the pymolecule toolbox, a framework that may facilitate the development of future python-based programs that require the manipulation of molecular models. Both the pymolecule toolbox and AutoClickChem are released under the GNU General Public License version 3 and are available for download from http://autoclickchem.ucsd.edu

Post-mortem information management: exploring contextual factors in appropriate personal data access after death

\ua9 2024 The Author(s). Published with license by Taylor &amp; Francis Group, LLC.With the increasing size and complexity of personal information and data landscapes, there is a need for guidance and support in the appropriate management of a deceased person’s postmortem privacy and digital legacy. However, most people engage poorly with existing mechanisms for specifying and planning for access and suitable usage of their own data. We report on two studies exploring the ways in which contextual factors such as the accessor and the data type may affect the appropriateness of personal data flows differently during life and after death. Our findings indicate that suitable data access after death is highly individual and contextual, with differences in appropriateness between during-life and after-death data flows significantly affected by the accessor and the data type in question. We identify that ambiguous accessor motivation, failure to communicate intent, changing temporal context and latent data values further complicate the act of digital legacy planning. Our findings also provide further evidence for the existence of a postmortem privacy paradox in which reported user behaviors do not reflect intent. With this in mind, we offer design recommendations for the integration of digital legacy planning functionality within Personal Information Management (PIM) and Group Information Management (GIM) systems

Towards the development of novel Trypanosoma brucei RNA editing ligase 1 inhibitors

Abstract Background Trypanosoma brucei (T. brucei) is an infectious agent for which drug development has been largely neglected. We here use a recently developed computer program called AutoGrow to add interacting molecular fragments to S5, a known inhibitor of the validated T. brucei drug target RNA editing ligase 1, in order to improve its predicted binding affinity. Results The proposed binding modes of the resulting compounds mimic that of ATP, the native substrate, and provide insights into novel protein-ligand interactions that may be exploited in future drug-discovery projects. Conclusions We are hopeful that these new predicted inhibitors will aid medicinal chemists in developing novel therapeutics to fight human African trypanosomiasis

NPR3 and NPR4 are receptors for the immune signal salicylic acid in plants

Salicylic acid (SA) is a plant immune signal produced upon pathogen challenge to induce systemic acquired resistance (SAR). It is the only major plant hormone for which the receptor has not been firmly identified. SAR in Arabidopsis requires the transcription cofactor NPR1 (nonexpresser of PR genes 1), whose degradation serves as a molecular switch for SAR. Here we show that NPR1 paralogues, NPR3 and NPR4, are SA receptors that bind SA with different affinities and function as adaptors of the Cullin 3 ubiquitin E3 ligase to mediate NPR1 degradation in an SA-regulated manner. Accordingly, the npr3 npr4 mutant accumulates higher levels of NPR1 and is insensitive to SAR induction. Moreover, this mutant is defective in pathogen effector-triggered programmed cell death and immunity. Our study reveals the mechanism of SA perception in determining cell death and survival in response to pathogen challenge

Reflecting on ICN2: Was it a game changer?

At the Second International Conference on Nutrition (ICN2), November 2014, 170 member states endorsed the Rome Declaration on Nutrition and a Framework for Action. The Rome Declaration committed to ending malnutrition in all its forms while the Framework for Action offered 60 voluntary actions to help achieve this. These documents and ICN2 itself had the potential to be a major step forward for public health nutrition, addressing issues associated with today's complex food system. This article reviews ICN2, its process, outputs and some of the gaps and weaknesses of the documents. ICN2's legacy can be interpreted in two ways-a missed opportunity or one of broad aspirations which have yet to translate into meaningful action. The paper considers whether ICN2 could have adopted a more ecological approach to diet and nutrition, linking health and sustainability. While this fits the evidence, it would require a strong commitment to coherence and food system change, almost certainly a firm stance on some food corporate power, and resolve to champion health at the heart of economic policy. This ambitious agenda would require specific multi-actor and multi-level action, together with metrics and mechanisms for accountability. Coherent government policies and actions to tackle all manifestations of inappropriate diet, and to reframe the economic forces which shape such diets are urgently required. To achieve this, the public health movement needs to work closely with civil society, yet ICN2 showed that there is some reluctance to energise that combination. As a result, ICN2 must be judged a missed opportunity, despite having useful aspirations

Molecular dynamics simulations and drug discovery

This review discusses the many roles atomistic computer simulations of macromolecular (for example, protein) receptors and their associated small-molecule ligands can play in drug discovery, including the identification of cryptic or allosteric binding sites, the enhancement of traditional virtual-screening methodologies, and the direct prediction of small-molecule binding energies. The limitations of current simulation methodologies, including the high computational costs and approximations of molecular forces required, are also discussed. With constant improvements in both computer power and algorithm design, the future of computer-aided drug design is promising; molecular dynamics simulations are likely to play an increasingly important role

Does Sleep Improve Your Grammar? : Preferential Consolidation of Arbitrary Components of New Linguistic Knowledge

We examined the role of sleep-related memory consolidation processes in learning new form-meaning mappings. Specifically, we examined a Complementary Learning Systems account, which implies that sleep-related consolidation should be more beneficial for new hippocampally dependent arbitrary mappings (e.g. new vocabulary items) relative to new systematic mappings (e.g. grammatical regularities), which can be better encoded neocortically. The hypothesis was tested using a novel language with an artificial grammatical gender system. Stem-referent mappings implemented arbitrary aspects of the new language, and determiner/suffix+natural gender mappings implemented systematic aspects (e.g. tib scoiffesh + ballerina, tib mofeem + bride; ked jorool + cowboy, ked heefaff + priest). Importantly, the determiner-gender and the suffix-gender mappings varied in complexity and salience, thus providing a range of opportunities to detect beneficial effects of sleep for this type of mapping. Participants were trained on the new language using a word-picture matching task, and were tested after a 2-hour delay which included sleep or wakefulness. Participants in the sleep group outperformed participants in the wake group on tests assessing memory for the arbitrary aspects of the new mappings (individual vocabulary items), whereas we saw no evidence of a sleep benefit in any of the tests assessing memory for the systematic aspects of the new mappings: Participants in both groups extracted the salient determiner-natural gender mapping, but not the more complex suffix-natural gender mapping. The data support the predictions of the complementary systems account and highlight the importance of the arbitrariness/systematicity dimension in the consolidation process for declarative memories

A two-step target binding and selectivity support vector machines approach for virtual screening of dopamine receptor subtype-selective ligands

10.1371/journal.pone.0039076PLoS ONE76