Computational and Theoretical Chemistry Publications
WRAP: Warwick Research Archive Portal: Author is "Sosso", "Stansfeld", "Partay", "Notman", "Karasulu", "Maurer", "Habershon" AND Divisions matches any of "Science". Results ordered -Date Deposited.
Graham, Chris L. B., Rodrigues, Christopher D. A. and Stansfeld, Phillip J. (2023) ConservFold : conservation to 3D structure generator. [Online]. (https://zenodo.org/records/10062829 ). Zenodo: .
11:05, Fri 14 Jun 2024
von Kügelgen, Andriko, Cassidy, C. Keith, van Dorst, Sofie, Pagani, Lennart L., Batters, Christopher, Ford, Zephyr, Löwe, Jan, Alva, Vikram, Stansfeld, Phillip J. and Bharat, Tanmay A. M. (2024) Membraneless channels sieve cations in ammonia-oxidizing marine archaea. Nature, 630 (8015). pp. 230-236. doi:10.1038/s41586-024-07462-5 ISSN 1476-4687.
10:49, Wed 12 Jun 2024
Bartok-Partay, Livia (2024) Data for Phase properties of the finite range Wang-Frenkel potential. [Dataset]
15:12, Thu 16 May 2024
Klein, Benedikt P., Stoodley, Matthew, Morgan, Dylan, Rochford, Luke A., Williams, Leon B. S., Ryan, Paul T. P., Sattler, Lars, Weber, Sebastian M., Hilt, Gerhard, Liddy, Thomas J., Lee, Tien-Lin, Maurer, Reinhard J. and Duncan, David A. (2024) Probing the role of surface termination in the adsorption of azupyrene on copper. Nanoscale, 16 (11). pp. 5802-5812. doi:10.1039/d3nr04690g ISSN 2040-3372.
12:02, Wed 15 May 2024
Mistry, Jade and Notman, Rebecca (2024) Mechanisms of the drug penetration enhancer propylene glycol interacting with skin lipid membranes. The Journal of Physical Chemistry B, 128 (16). pp. 3885-3897. doi:10.1021/acs.jpcb.3c06784 ISSN 1520-6106.
10:14, Wed 1 May 2024
Bolat, Rustem, Guevara, Jose M., Leinen, Philipp, Knol, Marvin, Arefi, Hadi H., Maiworm, Michael, Findeisen, Rolf, Temirov, Ruslan, Hofmann, Oliver T., Maurer, Reinhard J., Tautz, F. Stefan and Wagner, Christian (2024) Electrostatic potentials of atomic nanostructures at metal surfaces quantified by scanning quantum dot microscopy. Nature Communications, 15 (1). 2259. doi:10.1038/s41467-024-46423-4 ISSN 2041-1723.
12:54, Tue 23 Apr 2024
Yang, Mingrui, Pártay, Lívia B. and Wexler , Robert B. (2024) Surface phase diagrams from nested sampling. Physical Chemistry Chemical Physics, 26 (18). pp. 13862-13874. doi:10.1039/D4CP00050A ISSN 1463-9076.
14:26, Fri 12 Apr 2024
Marmont, Lindsey S., Orta, Anna K., Baileeves, Becca W. A., Sychantha, David, Fernández-Galliano, Ana, Li, Yancheng E., Greene, Neil G., Corey, Robin A., Stansfeld, Phillip J., Clemons, William M. and Bernhardt, Thomas G. (2024) Synthesis of lipid-linked precursors of the bacterial cell wall is governed by a feedback control mechanism in Pseudomonas aeruginosa. Nature Microbiology, 9 (3). pp. 763-775. doi:10.1038/s41564-024-01603-2 ISSN 2058-5276.
14:38, Thu 28 Mar 2024
Saunders, George J., Spring, Sam, Jayawant, Eleanor, Wilkening, Ina, Roesner, Stefan, Clarkson, Guy J., Dixon, Ann M., Notman, Rebecca and Shipman, Michael (2024) Synthesis and functionalization of azetidine‐containing small macrocyclic peptides. Chemistry – A European Journal, 30 (28). e202400308. doi:10.1002/chem.202400308 ISSN 1521-3765.
10:56, Thu 28 Mar 2024
Whitley, Kevin D., Grimshaw, James, Roberts, David M., Karinou, Eleni, Stansfeld, Phillip J. and Holden, Séamus (2024) Peptidoglycan synthesis drives a single population of septal cell wall synthases during division in Bacillus subtilis. Nature Microbiology, 9 . pp. 1064-1074. doi:10.1038/s41564-024-01650-9 ISSN 2058-5276.
12:35, Fri 15 Mar 2024
Chakraborty, Tanmoy, Monserrat, Bartomeu, Tănase, Alexandru, Walton, Richard I. and Karasulu, Bora (2024) Computational discovery of superior vanadium niobates based cathode materials for next-generation all-solid-State lithium-ion battery applications. Journal of Materials Chemistry A, 12 (17). pp. 10059-10071. doi:10.1039/D3TA08096J ISSN 2050-7488.
13:38, Mon 5 Feb 2024
Blow, Katarina E., Whale, Thomas F., Quigley, David and Sosso, Gabriele C. (2024) Understanding the impact of ammonium ion substitutions on heterogeneous ice nucleation. Faraday Discussions, 249 (249). pp. 114-132. doi:10.1039/d3fd00097d ISSN 1364-5498.
09:56, Wed 20 Dec 2023
Böhning, Jan, Graham, Miles, Letham, Suzanne C., Davis, Luke K., Schulze, Ulrike, Stansfeld, Phillip J., Corey, Robin A., Pearce, Philip , Tarafder, Abul K. and Bharat, Tanmay A. M. (2023) Biophysical basis of filamentous phage tactoid-mediated antibiotic tolerance in P. aeruginosa. Nature Communications, 14 . 8429. doi:10.1038/s41467-023-44160-8 ISSN 2041-1723.
15:10, Mon 11 Dec 2023
Marmont, Lindsey S., Orta, Anna K., Baileeves, Becca W. A., Sychantha, David, Fernández-Galliano, Ana, Li, Yancheng E., Greene, Neil G., Corey, Robin A., Stansfeld, Phillip J., Clemons Jr., William M. and Bernhardt , Thomas G. (2024) Synthesis of lipid-linked precursors of the bacterial cell wall is governed by a feedback control mechanism in Pseudomonas aeruginosa. Nature microbiology, 9 . pp. 763-775. doi:10.1038/s41564-024-01603-2 ISSN 2058-5276.
15:08, Wed 6 Dec 2023
Ansell, T. Bertie, Song, Wanling, Coupland, Claire E., Carrique, Loïc, Corey, Robin A., Duncan, Anna L., Cassidy, C. Keith, Geurts, Maxwell M. G., Rasmussen, Tim, Ward, Andrew B., Siebold, Christian, Stansfeld, Phillip J. and Sansom, Mark S. P. (2023) LipIDens : simulation assisted interpretation of lipid densities in cryo-EM structures of membrane proteins. Nature Communications, 14 (1). 7774. doi:10.1038/s41467-023-43392-y ISSN 2041-1723.
12:04, Wed 6 Dec 2023
Unglert, N., Carrete, J., Pártay, Lívia B. and Madsen, G. K. H. (2023) Neural-network force field backed nested sampling : study of the silicon p−T phase diagram. Physical Review Materials, 7 (12). 123804 . doi:10.1103/PhysRevMaterials.7.123804 ISSN 2475-9953.
14:55, Mon 27 Nov 2023
Hermann, Jan, Stöhr, Martin, Góger, Szabolcs, Chaudhuri, Shayantan, Aradi, Bálint, Maurer, Reinhard J. and Tkatchenko, Alexandre (2023) libMBD : a general-purpose package for scalable quantum many-body dispersion calculations. The Journal of Chemical Physics, 159 (17). 174802. doi:10.1063/5.0170972 ISSN 1089-7690.
11:32, Fri 17 Nov 2023
Janke, Svenja M., Maurer, Reinhard J. and Logsdail, Andrew J. (2023) Data for FHI-aims benchmark for BEEF-vdW, vdW-DF2 and mBEEFvdW. [Dataset]
11:01, Wed 1 Nov 2023
LptM promotes oxidative maturation of the lipopolysaccharide translocon by substrate binding mimicry
Yang, Yiying, Chen, Haoxiang, Corey, Robin A., Morales, Violette, Quentin, Yves, Froment, Carine, Caumont-Sarcos, Anne, Albenne, Cécile, Burlet-Schiltz, Odile, Ranava, David, Stansfeld, Phillip J., Marcoux, Julien and Ieva, Raffaele (2023) LptM promotes oxidative maturation of the lipopolysaccharide translocon by substrate binding mimicry. Nature Communications, 14 (1). 6368. doi:10.1038/s41467-023-42007-w ISSN 2041-1723.
07:41, Fri 13 Oct 2023
Cassidy, C. Keith, Qin, Zhuan, Frosio, Thomas, Gosink, Khoosheh, Yang, Zhengyi, Sansom, Mark S. P., Stansfeld, Phillip J., Parkinson, John S. and Zhang, Peijun (2023) Structure of the native chemotaxis core signaling unit from phage E-protein lysed E. coli cells. mBio, 14 (5). e00793-23. doi:10.1128/mbio.00793-23 ISSN 2150-7511.
07:31, Fri 13 Oct 2023