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.
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 . e202400308. doi:10.1002/chem.202400308 ISSN 1521-3765. (In Press)
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 . doi:10.1038/s41564-024-01650-9 ISSN 2058-5276. (In Press)
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 . doi:10.1039/D3TA08096J ISSN 2050-7488. (In Press)
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
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
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
Baklanov, Aleksandr, Küchle, Johannes T., Duncan, David A., Ryan, Paul T. P., Maurer, Reinhard J., Schwarz, Martin, Rascon, Eduardo Corral, Piquero-Zulaica, Ignacio, Ngo, Huynh Thien, Riss, Alexander, Allegretti, Francesco and Auwärter, Willi (2023) Zinc-porphine on coinage metal surfaces : adsorption configuration and ligand-induced central atom displacement. The Journal of Physical Chemistry C, 127 (15). pp. 7501-7512. doi:10.1021/acs.jpcc.3c00232 ISSN 1932-7447.
10:55, Mon 2 Oct 2023
Gardner, James, Habershon, Scott and Maurer, Reinhard J. (2023) Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic dynamics of molecules on metal surfaces. The Journal of Physical Chemistry C, 127 (31). pp. 15257-15270. doi:10.1021/acs.jpcc.3c03591 ISSN 1932-7455.
16:47, Wed 27 Sep 2023
Westermayr, Julia, Chaudhuri, Shayantan, Jeindl, Andreas, Hofmann, Oliver T. and Maurer, Reinhard J. (2022) Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic–inorganic interfaces. Digital Discovery, 1 (4). pp. 463-475. doi:10.1039/d2dd00016d ISSN 2635-098X.
12:34, Fri 8 Sep 2023
Chaudhuri, Shayantan, Logsdail, Andrew J. and Maurer, Reinhard J. (2023) Stability of single gold atoms on defective and doped diamond surfaces. The Journal of Physical Chemistry C, 127 (32). pp. 16187-16203. doi:10.1021/acs.jpcc.3c03900 ISSN 1932-7455.
16:01, Mon 4 Sep 2023
Nygaard, Rie, Graham, Chris L. B., Belcher Dufrisne, Meagan, Colburn, Jonathan D., Pepe, Joseph, Hydorn, Molly A., Corradi, Silvia, Brown, Chelsea M., Ashraf, Khuram U., Vickery, Owen N. et al. <#> (2023) Structural basis of peptidoglycan synthesis by E. coli RodA-PBP2 complex. Nature Communications, 14 (1). 5151. doi:10.1038/s41467-023-40483-8 ISSN 2041-1723.
09:16, Wed 30 Aug 2023
Blow, Katarina E., Tribello, Gareth A., Sosso, Gabriele C. and Quigley, David (2023) Data to support: 'Interplay of multiple clusters and initial interface positioning for forward flux sampling of crystal nucleation'. [Dataset]
16:21, Thu 3 Aug 2023
Xu, Dijin, Jiang, Weiqian, Wu, Lizhen, Gaudet, Ryan G., Park, Eui-Soon, Su, Maohan, Cheppali, Sudheer Kumar, Cheemarla, Nagarjuna R., Kumar, Pradeep, Uchil, Pradeep D., Grover, Jonathan R., Foxman, Ellen F., Brown, Chelsea M., Stansfeld, Phillip J., Bewersdorf, Joerg, Mothes, Walther, Karatekin, Erdem, Wilen, Craig B. and MacMicking, John D. (2023) PLSCR1 is a cell-autonomous defence factor against SARS-CoV-2 infection. Nature, 619 . pp. 819-827. doi:10.1038/s41586-023-06322-y ISSN 0028-0836.
09:04, Fri 14 Jul 2023
Fuss, Michael F., Wieferig, Jan-Philip, Corey, Robin A., Hellmich, Yvonne, Tascón, Igor, Sousa, Joana S., Stansfeld, Phillip J., Vonck, Janet and Hänelt, Inga (2023) Cyclic di-AMP traps proton-coupled K + transporters of the KUP family in an inward-occluded conformation. Nature Communications, 14 (1). 3683. doi:10.1038/s41467-023-38944-1 ISSN 2041-1723.
16:29, Tue 11 Jul 2023
Sosso, Gabriele C. and Barnard, Trent (2023) Combining machine learning and molecular simulations to predict the stability of amorphous drugs. Journal of Chemical Physics, 159 (1). 014503. doi:10.1063/5.0156222 ISSN 0021-9606.
12:02, Tue 11 Jul 2023