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1579 Publications visible to you, out of a total of 1579
Data Management in Computational Systems Biology: Exploring Standards, Tools, Databases, and Packaging Best Practices

Abstract

Not specified

Authors: Natalie J. Stanford, Martin Scharm, Paul D. Dobson, Martin Golebiewski, Michael Hucka, Varun B. Kothamachu, David Nickerson, Stuart Owen, Jürgen Pahle, Ulrike Wittig, Dagmar Waltemath, Carole Goble, Pedro Mendes, Jacky Snoep

Date Published: 2019

Publication Type: InBook

Experimental Evidence for Long-Range Stabilizing and Destabilizing Interactions between Charge and Radical Sites in Distonic Ions

Abstract (Expand)

Polarizable radical sites in distonic radical anions are stabilized by ostensibly remote negative charges. Computational evidence suggests bond dissociation energies of closed-shell precursors are … significantly lowered by through-space interactions with a proximate negative charge, however direct experimental confirmation has proved challenging. Herein, we exploit two complementary tandem mass spectrometry strategies to probe the influence of a remote charge on the stability of nitroxyl radicals, and vice versa. Dissociation of negatively charge-tagged alkoxyamines reveals that the energetic onset of radical formation is dependent on the proximity and basicity of the charged group, thus providing direct evidence for a charge-induced stabilization of the nitroxyl radical. Complementary kinetic method experiments on a series of proton-bound dimers demonstrate that the presence of a nitroxyl radical decreases the proton affinity for a selection of proximate ionic groups. These data show excellent agreement with quantum-chemical calculations and provide a general framework to explore the magnitude and direction of charge-radical interactions through systematic exploration of the identity, polarity and the proximity of the ion to the radical site. These findings expand our fundamental understanding of radical ion energetics that underpin the application of distonic ions as models for neutral radical reactivity, and open new avenues for exploiting these interactions as chemical switches.

Authors: David L. Marshall, Ganna Gryn’ova, Berwyck L.J. Poad, Steven E. Bottle, Adam J. Trevitt, Michelle L. Coote, Stephen J. Blanksby

Date Published: 2019

Publication Type: Journal

Molecular Modeling in Drug Design

Abstract

Not specified

Authors: Rebecca C. Wade, Outi Salo-Ahen

Date Published: 2019

Publication Type: Journal

Integration of internal and external gene expression and drug-perturbation data to empower novel immune therapies against Parkinson’s Disease

Abstract

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Author: Rudolf Biczok

Date Published: 2019

Publication Type: Master's Thesis

Technical and Algorithmic Optimization of PaPaRa

Abstract

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Author: Johanna Wegmann

Date Published: 2019

Publication Type: Master's Thesis

Quantitave Analysis of Phylogenetic Quasi-Terraces

Abstract

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Author: Paula Breitling

Date Published: 2019

Publication Type: Master's Thesis

A review of approaches for optimizing phylogenetic likelihood calculations

Abstract

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Author: Alexandros Stamatakis

Date Published: 2019

Publication Type: InCollection

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