Filter and export

Publications

What is a Publication?
1579 Publications visible to you, out of a total of 1579
Ligand-based discovery of N-(1,3-dioxo-1H,3H-benzo[de]isochromen-5-yl)-carboxamide and sulfonamide derivatives as thymidylate synthase A inhibitors

Abstract

Not specified

Authors: Stefania Ferrari, Marco Ingrami, Fabrizia Soragni, Rebecca C. Wade, M. Paola Costi

Date Published: 1st Feb 2013

Publication Type: Journal

On GPU-Based Nearest Neighbor Queries for Large-Scale Photometric Catalogs in Astronomy

Abstract (Expand)

Nowadays astronomical catalogs contain patterns of hundreds of millions of objects with data volumes in the terabyte range. Upcoming projects will gather such patterns for several billions of objects … with peta- and exabytes of data. From a machine learning point of view, these settings often yield unsupervised, semi-supervised, or fully supervised tasks, with large training and huge test sets. Recent studies have demonstrated the effectiveness of prototype-based learning schemes such as simple nearest neighbor models. However, although being among the most computationally efficient methods for such settings (if implemented via spatial data structures), applying these models on all remaining patterns in a given catalog can easily take hours or even days. In this work, we investigate the practical effectiveness of GPU-based approaches to accelerate such nearest neighbor queries in this context. Our experiments indicate that carefully tuned implementations of spatial search structures for such multi-core devices can significantly reduce the practical runtime. This renders the resulting frameworks an important algorithmic tool for current and upcoming data analyses in astronomy.

Authors: Justin Heinermann, Oliver Kramer, Kai Lars Polsterer, Fabian Gieseke

Date Published: 2013

Publication Type: InProceedings

Finding new high-redshift quasars by asking the neighbours

Abstract

Not specified

Authors: Kai Lars Polsterer, Peter-Christian Zinn, Fabian Gieseke

Date Published: 2013

Publication Type: Journal

Which Side-Reactions Compromise Nitroxide Mediated Polymerization?

Abstract (Expand)

The mechanism of the nitroxide mediated polymerization (NMP) is well understood, however less is known about the side-reactions that interfere and in certain cases severely compromise it. Experimental … studies inevitably involve model fitting leading to at times contradictory conclusions as to which elementary side-reactions are behind the failure of a given NMP system. In the present work we use high-level quantum-chemical calculations to obtain the rate coefficients of the various side-reactions, both suggested previously and considered here for the first time, and first principles PREDICI kinetic simulations to identify the most deleterious side-reactions involved in the TEMPO, SG1 and DPAIO mediated polymerization of styrene, acrylate and methacrylate monomers. We show that the core mechanism for the thermal decomposition of alkoxyamines differs between the uni- and polymeric species, which often makes such experiments not suitable for modelling the NMP conditions. We also find that the main side-reaction responsible for the failure of TEMPO and SG1 in methacrylate homopolymerization is an intramolecular alkoxyamine decomposition (often referred to as ‘disproportionation’) via a Cope-type elimination, however in the case of SG1 the polymerization outcome is additionally affected by the equilibrium constant of alkoxyamine bond homolysis. On the basis of these findings, complemented by a thorough analysis of available experimental data, we define guidelines for minimising occurrence of the side-reactions and thus improving NMP. Finally, the accurate first principles rate parameters reported in this study should prove useful for subsequent kinetic modelling oriented at optimising different polymerization conditions.

Authors: Ganna Gryn'ova, Ching Yeh Lin, Michelle L. Coote

Date Published: 2013

Publication Type: Journal

Computational Evaluation of the Sulfonyl Radical as a Universal Leaving Group for RAFT Polymerisation

Abstract (Expand)

The present study investigates the performance of the sulfonyl radical, i.e. •SO2Ph, as a universal leaving group in reversible addition–fragmentation chain-transfer (RAFT) polymerisation. The sulfonyl … radical is widely used as a radical initiator and has already been proved successful as a leaving group in an atom-transfer radical polymerisation. Our results, obtained using high-level ab initio computational methodology under relevant experimental conditions, indicate superior performance of the sulfonyl compared with a reference cyanoisopropyl group in controlling RAFT of a wide range of monomers. Importantly, the presence of sulfonyl chain ends in the polymers so formed opens attractive possibilities for further functionalisation. Potential synthetic routes to the R-sulfonyl RAFT agents are discussed.

Authors: Ganna Gryn'ova, Tamaz Guliashvili, Krzysztof Matyjaszewski, Michelle L. Coote

Date Published: 2013

Publication Type: Journal

Conformational diversity and ligand tunnels of mammalian cytochrome P450s

Abstract

Not specified

Authors: Xiaofeng Yu, Vlad Cojocaru, Rebecca C. Wade

Date Published: 2013

Publication Type: Journal

Treating Conformational Flexibility in Protein-Protein Docking

Abstract

Not specified

Authors: Mykhaylo Berynskyy, Rebecca C. Wade

Date Published: 2013

Publication Type: Journal

Powered by
 (v.1.14.2)
About HITS Publication SEEK | About HITS-Publication-SEEK | Funding and Programmes | Credits
Copyright © 2008 - 2023 The University of Manchester and HITS gGmbH