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  • Currently displaying 3001 - 3020 of 29948 publications
Author(s)
Publication title
Journal Name
Publication year
Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design
SE Thomas, WJ McCarthy, J El Bakali, KP Brown, SY Kim, M Blaszczyk, V Mendes, C Abell, RA Floto, AG Coyne, TL Blundell
Frontiers in Molecular Biosciences
(2022)
9
Determination of the structure and dynamics of the fuzzy coat of an amyloid fibril of IAPP using cryo-electron microscopy
ZF Brotzakis, T Löhr, S Truong, SE Hoff, M Bonomi, M Vendruscolo
(2022)
MolE8: finding DFT potential energy surface minima values from force-field optimised organic molecules with new machine learning representations
S Lee, K Ermanis, JM Goodman
Chemical Science
(2022)
13
Alternating one-phase and two-phase crystallization mechanisms in octahedral patchy colloids
A Garaizar, T Higginbotham, I Sanchez-Burgos, A tejedor, E Sanz, JR ESPINOSA
(2022)
Investigating the structural changes due to adenosine methylation of the Kaposi’s sarcoma-associated herpes virus ORF50 transcript
K Röder, AM Barker, A Whitehouse, S Pasquali
PLOS Computational Biology
(2022)
18
Long-term solar water and CO2 splitting with photoelectrochemical BiOI-BiVO4 tandems
V Andrei, RA Jagt, M Rahaman, L Lari, VK Lazarov, JL MacManus-Driscoll, RLZ Hoye, E Reisner
Nature Materials
(2022)
21
Nested sampling for physical scientists
G Ashton, N Bernstein, J Buchner, X Chen, G Csányi, A Fowlie, F Feroz, M Griffiths, W Handley, M Habeck, E Higson, M Hobson, A Lasenby, D Parkinson, LB Pártay, M Pitkin, D Schneider, JS Speagle, L South, J Veitch, P Wacker, DJ Wales, D Yallup
Nature Reviews Methods Primers
(2022)
2
Upgrading the Protein Formulation Toolbox through Predictive and Explanatory Models
N Warner
(2022)
Deep‐Sea Discovery and Detective Work: Towards Solving the Hemicalide Structural Enigma through Computational NMR Analysis and Stereocontrolled Synthesis
NYS Lam, I Paterson
European Journal of Organic Chemistry
(2022)
2022
Elucidating the Implications of Morphology on Fundamental Characteristics of Nickel-Rich NCMs: Cracking, Gassing, Rate Capability, and Thermal Stability of Poly- and Single-Crystalline NCM622
S Oswald, M Bock, HA Gasteiger
Journal of The Electrochemical Society
(2022)
169
Polysaccharide metabolism regulates structural colour in bacterial colonies
GT van de Kerkhof, L Schertel, L Catòn, TG Parton, KH Müller, HF Greer, CJ Ingham, S Vignolini
Journal of the Royal Society, Interface
(2022)
19
Towards understanding solvation effects on the conformational entropy of non-rigid molecules
J Gorges, S Grimme, A Hansen, P Pracht
Physical Chemistry Chemical Physics
(2022)
24
Toward Rapid Aspartic Acid Isomer Localization in Therapeutic Peptides Using Cyclic Ion Mobility Mass Spectrometry.
K Gibson, DA Cooper-Shepherd, E Pallister, SE Inman, SE Jackson, V Lindo
J Am Soc Mass Spectrom
(2022)
33
Rapid differentiation of SARS-CoV-2 variants on a nanotechnology enhanced DNA-chip
H Dai, Y Liu, Y Yang, G Wang, R Hu, P-L Shao, J Tang, Z Xu, Y Liu, H Xiao, J Lv, J Yang, D Niu, T Meijie, J Yuan, B Zhang
(2022)
FuzDrop on AlphaFold: visualizing the sequence-dependent propensity of liquid–liquid phase separation and aggregation of proteins
A Hatos, SCE Tosatto, M Vendruscolo, M Fuxreiter
Nucleic Acids Res
(2022)
50
Evaluation guidelines for machine learning tools in the chemical sciences.
A Bender, N Schneider, M Segler, W Patrick Walters, O Engkvist, T Rodrigues
Nature Reviews Chemistry
(2022)
6
Ni-O-redox, oxygen loss and singlet oxygen formation in LiNiO$_2$ cathodes for Li-ion batteries
AR Genreith-Schriever, H Banerjee, AS Menon, EN Bassey, LF Piper, CP Grey, AJ Morris
(2022)
Butene emissions from coastal ecosystems may contribute to new particle formation
C Giorio, J Doussin, B D’Anna, S Mas, D Filippi, C Denjean, MD Mallet, T Bourrianne, F Burnet, M Cazaunau, C Chikwililwa, K Desboeufs, A Feron, V Michoud, A Namwoonde, MO Andreae, SJ Piketh, P Formenti
Geophysical Research Letters
(2022)
49
In Situ Observation of the Structure of Crystallizing Magnesium Sulfate Heptahydrate Solutions with Terahertz Transmission Spectroscopy.
Q Li, J Kölbel, MP Davis, TM Korter, AD Bond, T Threlfall, JA Zeitler
Crystal growth & design
(2022)
22
Self-Assembled Liposomes Enhance Electron Transfer for Efficient Photocatalytic CO2 Reduction.
S Rodríguez-Jiménez, H Song, E Lam, D Wright, A Pannwitz, SA Bonke, JJ Baumberg, S Bonnet, L Hammarström, E Reisner
J Am Chem Soc
(2022)
144