7,939 Works

Data from: Effect of culling on individual badger Meles meles behaviour: potential implications for bovine tuberculosis transmission

Cally Ham, Christl A. Donnelly, Kelly L. Astley, Seth Y. B. Jackson & Rosie Woodroffe
1. Culling wildlife as a form of disease management can have unexpected and sometimes counterproductive outcomes. In the UK, badgers (Meles meles) are culled in efforts to reduce badger-to-cattle transmission of Mycobacterium bovis, the causative agent of bovine tuberculosis (TB). However, culling has previously been associated with both increased and decreased incidence of M. bovis infection in cattle. 2. The adverse effects of culling have been linked to cull-induced changes in badger ranging, but such...

Proposed exploitation of DataCite metadata schema for Chemistry metadata registration

Henry Rzepa
An XML description of chemical metadata in a form suitable for registration with DataCite deriving from raw NMR spectrometer datasets.

Bird survey data from the Atlantic Forest of Brazil, 2015-2017

J. Hatfield & C. Banks-Leite
The data contains bird species records from the Vale do Paraíba and Serra do Mar regions in the state of São Paulo, Brazil. Bird species were surveyed using point counts between December 2015 and February 2017, with four temporal replicates per point for which the number of replicates in which each bird species was detected is recorded. A total of thirty-four fragmented and fifteen near continuous land-use landscapes were surveyed using a nine-point grid system...

Diastereopreference of intermediates in aminocatalysis: understanding and application to the chiral resolution of lactols

Henry Rzepa
Downstream intermediates are crucial for the reactivity and selectivity of many aminocatalytic reactions. They have been spectroscopically and crystallographically characterized and their reactivity has been examined under many different conditions. However, the extraordinary predominance of specific stereoisomers has been overlooked. Herein, we present an analysis of the stereopreference in aminocatalytic downstream intermediates, which reveals an inconspicuous mechanism of chiral recognition between the catalyst and the rest of the molecule. We propose a stereoelectronic model to...

FAIR Data table. Computed relative free energies of cyclic chiral lactols

Henry Rzepa
FAIR Data table. Computed relative free energies of cyclic chiral lactols

Data associated with the paper: "Cellular memory enhances bacterial chemotactic navigation in rugged environments" by Gosztolai and Barahona

Mauricio Barahona
Simulation data for the project "Beyond local gradient-sensing: memory effects in bacterial chemotactic navigation" by Gosztolai and Barahona. The paper is on Arxiv as: https://arxiv.org/abs/1908.04316 . The paper is also on Biorxiv with DOI: https://doi.org/10.1101/733345 . The data was generated using the code in https://github.com/barahona-research-group/Chemotaxis-In-Rugged-Landscapes with DOI: 10.5281/zenodo.3365951 .

Computed relative free energies of cyclic chiral lactols

Henry Rzepa
Gaussian calculations, using an ultrafine pruned (99,590) grid quadrature (with lowest free energy examples recomputed at the larger superfinegrid pruned 175,974 grid sizes). Other keywords b3lyp scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3bj integral=(acc2e=12,grid=ultrafine) def2tzvpp

Test of MD updates

Simon Clifford
yr

(S,S,S), methyl equatorial, N eq +BJ, -1625.871087

Henry Rzepa
Gaussian Calculation

Rationalization and Application of the Stereopreference of Cyclic Downstream Aminocatalytic Intermediates

Henry Rzepa
Computed relative free energies of cyclic chiral lactols

S,S N eq -1586.553367

Henry Rzepa
Gaussian Calculation

S,S N ax -1586.543060

Henry Rzepa
Gaussian Calculation

R,R N eq -1586.560515

Henry Rzepa
Gaussian Calculation

R,S, N ax -1586.552863

Henry Rzepa
Gaussian Calculation

(S,R,S), methyl axial, N eq +BJ superfine grid -1625.870495

Henry Rzepa
Gaussian Calculation

(S,S,S), methyl equatorial, N eq +BJ Superfinegrid -1625.867813

Henry Rzepa
Gaussian Calculation using SuperFineGrid pruned (175,974)

(R,R,S), methyl equatorial, N eq +BJ Superfine grid -1625.875084

Henry Rzepa
Gaussian Calculation using SuperFineGrid pruned (175,974)

(R,S,S), methyl axial, N eq +BJ -1625.863060 conf => -1625.854627

Henry Rzepa
Gaussian Calculation

SRRR +BJ -1946.981408

Henry Rzepa
Gaussian Calculation

5. (S,S), N eq, (S)-2-(((tert-butyldimethylsilyl)oxy)diphenylmethyl)-1-((1S,2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl)pyrrolidine -1946.985963

Henry Rzepa
(S)-2-(((tert-butyldimethylsilyl)oxy)diphenylmethyl)-1-((1S,2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl)pyrrolidine

(S,S,R,S), methyl equatorial, N eq +BJ -1625.867723 => -1625.871087

Henry Rzepa
Gaussian Calculation

Data from: Barrier bednets target malaria vectors and expand the range of usable insecticides

Gregory P.D. Murray, Natalie Lissenden, Jeff Jones, Vitaly Voloshin, K. Hyacinthe Toé, Ellie Sherrard-Smith, Geraldine M. Foster, Thomas S. Churcher, Josephine E.A. Parker, Catherine E. Towers, Sagnon N’Falé, Wamdaogo M. Guelbeogo, Hilary Ranson, David Towers & Philip J. McCall
Transmission of Plasmodium falciparum malaria parasites occurs when nocturnal Anopheles mosquito vectors feed on human blood. In Africa, where malaria burden is greatest, bednets treated with pyrethroid insecticide were highly effective in preventing mosquito bites and reducing transmission, and essential to achieving unprecedented reductions in malaria until 2015. Since then, progress has stalled and with insecticidal bednets losing efficacy against pyrethroid-resistant Anopheles vectors, methods that restore performance are urgently needed to eliminate any risk of...

1st Year undergraduate synthesis laboratory

Henry Rzepa
The synthesis and characterisation of an organic ester

FH...:C≡C:...H-F CCSD(T)/Def2-TZVPP triplet alter 14 16 Geometry optimisation to dissociation

Henry Rzepa
Gaussian Calculation

FH...:C=C:...H-F CCSD(T)/Def2-TZVPP bis-carbene,DG = -276.432065 DG = 43.7

Henry Rzepa
Gaussian Calculation

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