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  • Currently displaying 161 - 180 of 18520 publications
Modelling compound cytotoxicity using conformal prediction and PubChem HTS data
F Svensson, U Norinder, A Bender
– Toxicology Research
(2017)
6,
73
Molecular dynamics simulation of tau peptides for the investigation of conformational changes induced by specific phosphorylation patterns
NS Gandhi, P Kukic, G Lippens, RL Mancera
– Methods Mol Biol
(2017)
1523,
33
Comprehensive modelling study of ozonolysis of oleic acid aerosol based on real-time, online measurements of aerosol composition
PJ Gallimore, PT Griffiths, FD Pope, JP Reid, M Kalberer
– Journal of Geophysical Research: Atmospheres
(2017)
Structural Basis of Microtubule Stabilization by Discodermolide.
AE Prota, K Bargsten, M Redondo-Horcajo, AB Smith, C-PH Yang, HM McDaid, I Paterson, SB Horwitz, J Fernando Díaz, MO Steinmetz
– Chembiochem
(2017)
Measurement of the <sup>13</sup>C isotopic signature of methane emissions from northern European wetlands
RE Fisher, JL France, D Lowry, M Lanoisellé, R Brownlow, JA Pyle, M Cain, N Warwick, UM Skiba, J Drewer, KJ Dinsmore, SR Leeson, SJB Bauguitte, A Wellpott, SJ O'Shea, G Allen, MW Gallagher, J Pitt, CJ Percival, K Bower, C George, GD Hayman, T Aalto, A Lohila, M Aurela, T Laurila, PM Crill, CK Mccalley, EG Nisbet
– Global Biogeochemical Cycles
(2017)
Harnessing non-covalent interactions to exert control over regioselectivity and site-selectivity in catalytic reactions
HJ Davis, RJ Phipps
– Chem. Sci.
(2017)
8,
864
In silico target prediction for elucidating the mode of action of herbicides including prospective validation
RK Chiddarwar, SG Rohrer, A Wolf, S Tresch, S Wollenhaupt, A Bender
– J Mol Graph Model
(2017)
71,
70
Guest Binding and Catalysis in the Cavity of a Cubic Coordination Cage
MD Ward, CA Hunter, NH Williams
– Chemistry Letters
(2017)
46,
2
Machine learning prediction for classification of outcomes in local minimisation
R Das, DJ Wales
– Chemical Physics Letters
(2017)
667,
158
Novel Adamantanyl-Based Thiadiazolyl Pyrazoles Targeting EGFR in Triple-Negative Breast Cancer
A Sebastian, V Pandey, CD Mohan, YT Chia, S Rangappa, J Mathai, CP Baburajeev, S Paricharak, LH Mervin, KC Bulusu, JE Fuchs, A Bender, S Yamada, Basappa, PE Lobie, KS Rangappa
– ACS Omega
(2016)
1,
1412
Structural Determinants of the Dictyostatin Chemotype for Tubulin Binding Affinity and Antitumor Activity Against Taxane- and Epothilone-Resistant Cancer Cells
C Trigili, I Barasoain, PA Sánchez-Murcia, K Bargsten, M Redondo-Horcajo, A Nogales, NM Gardner, A Meyer, GJ Naylor, E Gómez-Rubio, F Gago, MO Steinmetz, I Paterson, AE Prota, JF Díaz
– ACS Omega
(2016)
1,
1192
Carbon Dots as Versatile Photosensitizers for Solar-Driven Catalysis with Redox Enzymes.
GAM Hutton, B Reuillard, BCM Martindale, CA Caputo, CWJ Lockwood, JN Butt, E Reisner
– Journal of the American Chemical Society
(2016)
138,
16722
Micro- and nanoscale hierarchical structure of core–shell protein microgels
LR Volpatti, U Shimanovich, FS Ruggeri, S Bolisetty, T Mueller, TO Mason, TCT Michaels, R Mezzenga, G Dietler, TPJ Knowles
– J. Mater. Chem. B
(2016)
4,
7989
Networks of Dynamic Allostery Regulate Enzyme Function
MJ Holliday, C Camilloni, GS Armstrong, M Vendruscolo, EZ Eisenmesser
– Structure (London, England : 1993)
(2017)
25,
276
Computational tools and workflows in metabolomics: An international survey highlights the opportunity for harmonisation through Galaxy
RJM Weber, TN Lawson, RM Salek, TMD Ebbels, RC Glen, R Goodacre, JL Griffin, K Haug, A Koulman, P Moreno, M Ralser, C Steinbeck, WB Dunn, MR Viant
– Metabolomics : Official journal of the Metabolomic Society
(2016)
13,
12
Dynamics and thermodynamics of the coronene octamer described by coarse-grained potentials.
J Hernández-Rojas, F Calvo, S Niblett, DJ Wales
– Physical chemistry chemical physics : PCCP
(2017)
19,
1884
Anion Recognition as a Supramolecular Switch of Cell Internalization.
J Rodríguez, J Mosquera, JR Couceiro, JR Nitschke, ME Vázquez, JL Mascareñas
– Journal of the American Chemical Society
(2017)
139,
55
A systematic study of Mg-25 NMR in paramagnetic transition metal oxides: applications to Mg-ion battery materials
J Lee, ID Seymour, AJ Pell, SE Dutton, CP Grey
– Physical chemistry chemical physics : PCCP
(2016)
19,
613
Design of a Nanoscale, CMOS-Integrable, Thermal-Guiding Structure for Boolean-Logic and Neuromorphic Computation.
D Loke, JM Skelton, T-C Chong, SR Elliott
– ACS Appl Mater Interfaces
(2016)
8,
34530
Multidentate 2-pyridyl-phosphine ligands - towards ligand tuning and chirality.
S Hanf, R García-Rodríguez, S Feldmann, AD Bond, E Hey-Hawkins, DS Wright
– Dalton transactions (Cambridge, England : 2003)
(2017)
46,
814

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