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1579 Publications visible to you, out of a total of 1579
Learning morphological maps of galaxies with unsupervised regression

Abstract

Not specified

Authors: Oliver Kramer, Fabian Gieseke, Kai Lars Polsterer

Date Published: 1st Jun 2013

Publication Type: Journal

Switching Radical Stability by pH-Induced Orbital Conversion

Abstract (Expand)

In most radicals the singly occupied molecular orbital (SOMO) is the highest-energy occupied molecular orbital (HOMO); however, in a small number of reported compounds this is not the case. In the … present work we expand significantly the scope of this phenomenon, known as SOMO–HOMO energy-level conversion, by showing that it occurs in virtually any distonic radical anion that contains a sufficiently stabilized radical (aminoxyl, peroxyl, aminyl) non-π-conjugated with a negative charge (carboxylate, phosphate, sulfate). Moreover, regular orbital order is restored on protonation of the anionic fragment, and hence the orbital configuration can be switched by pH. Most importantly, our theoretical and experimental results reveal a dramatically higher radical stability and proton acidity of such distonic radical anions. Changing radical stability by 3–4 orders of magnitude using pH-induced orbital conversion opens a variety of attractive industrial applications, including pH-switchable nitroxide-mediated polymerization, and it might be exploited in nature.

Authors: Ganna Gryn'ova, David L. Marshall, Stephen J. Blanksby, Michelle L. Coote

Date Published: 1st Jun 2013

Publication Type: Journal

TRAPP: A Tool for Analysis of Transient Binding Pockets in Proteins

Abstract

Not specified

Authors: Daria B. Kokh, Stefan Richter, Stefan Henrich, Paul Czodrowski, Friedrich Rippmann, Rebecca C. Wade

Date Published: 24th Apr 2013

Publication Type: Journal

Excemplify: a flexible template based solution, parsing and managing data in spreadsheets for experimentalists.

Abstract (Expand)

In systems biology, quantitative experimental data is the basis of building mathematical models. In most of the cases, they are stored in Excel files and hosted locally. To have a public database for … collecting, retrieving and citing experimental raw data as well as experimental conditions is important for both experimentalists and modelers. However, the great effort needed in the data handling procedure and in the data submission procedure becomes the crucial limitation for experimentalists to contribute to a database, thereby impeding the database to deliver its benefit. Moreover, manual copy and paste operations which are commonly used in those procedures increase the chance of making mistakes. Excemplify, a web-based application, proposes a flexible and adaptable template-based solution to solve these problems. Comparing to the normal template based uploading approach, which is supported by some public databases, rather than predefining a format that is potentiall impractical, Excemplify allows users to create their own experiment-specific content templates in different experiment stages and to build corresponding knowledge bases for parsing. Utilizing the embedded knowledge of used templates, Excemplify is able to parse experimental data from the initial setup stage and generate following stages spreadsheets automatically. The proposed solution standardizes the flows of data traveling according to the standard procedures of applying the experiment, cuts down the amount of manual effort and reduces the chance of mistakes caused by manual data handling. In addition, it maintains the context of meta-data from the initial preparation manuscript and improves the data consistency. It interoperates and complements RightField and SEEK as well.

Authors: L. Shi, L. Jong, U. Wittig, P. Lucarelli, M. Stepath, S. Mueller, L. A. D'Alessandro, U. Klingmuller, W. Muller

Date Published: 4th Apr 2013

Publication Type: Journal

The Shape of Protein Crowders is a Major Determinant of Protein Diffusion

Abstract

Not specified

Authors: Jessica Balbo, Paolo Mereghetti, Dirk-Peter Herten, Rebecca C. Wade

Date Published: 1st Apr 2013

Publication Type: Journal

Translational repression of thymidylate synthase by targeting its mRNA

Abstract

Not specified

Authors: Divita Garg, Alexander V. Beribisky, Glauco Ponterini, Alessio Ligabue, Gaetano Marverti, Andrea Martello, M. Paola Costi, Michael Sattler, Rebecca C. Wade

Date Published: 1st Apr 2013

Publication Type: Journal

Biggest challenges in bioinformatics

Abstract (Expand)

The third Heidelberg Unseminars in Bioinformatics (HUB) was held on 18th October 2012, at Heidelberg University, Germany. HUB brought together around 40 bioinformaticians from academia and industry to … discuss the ‘Biggest Challenges in Bioinformatics’ in a ‘World Café’ style event.

Authors: Jonathan C Fuller, Pierre Khoueiry, Holger Dinkel, Kristoffer Forslund, Alexandros Stamatakis, Joseph Barry, Aidan Budd, Theodoros G Soldatos, Katja Linssen, Abdul Mateen Rajput

Date Published: 15th Mar 2013

Publication Type: Journal

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