Computational and Theoretical Chemistry Publications

Naguszewski, Hubert J., Pártay, Lívia B., Quigley, David and Woodgate, Christopher D. (2025) BraWl : Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques. Journal of Open Source Software, 10 (116). 8346. doi:10.21105/joss.08346 ISSN 2475-9066.

Murray, Aoibheann, Luckins, Ellen K., Sun, Yixuan, Notman, Stuart, Hetherington, Lesley and Etzold, Merlin (2026) Mathematical modelling of chemical detection in porous substrates using sampling coatings. Applied Mathematical Modelling, 154 . 116694. doi:10.1016/j.apm.2025.116694 ISSN 0307-904X. (In Press)

Koczor-Benda, Zsuzsanna, Chaudhuri, Shayantan, Gilkes, Joe, Bartucca, Francesco, Li, Liming and Maurer, Reinhard J. (2025) Generative design of functional organic molecules for terahertz radiation detection. Digital Discovery, 4 (10). pp. 2852-2863. doi:10.1039/d5dd00106d ISSN 2635-098X.

Hörmann, Lukas and Maurer, Reinhard J. (2025) Vibrational energy dissipation in noncontact single-molecule junctions governed by local geometry and electronic structure. JACS Au, 5 (10). pp. 5027-5038. doi:10.1021/jacsau.5c00931 ISSN 2691-3704.

McAndrew, Martin B. L., Cook, Jonathan P., Gill, Amy, Sahoo, Kavya, Thomas, Clare, Stansfeld, Phillip J. and Crow, Allister (2025) Structural characterization of the YbbAP-TesA ABC transporter identifies it as a lipid hydrolase complex that extracts hydrophobic compounds from the bacterial inner membrane. PLoS Biology, 23 (11). e3003427. doi:10.1371/journal.pbio.3003427 ISSN 1545-7885.

Chaudhuri, Shayantan and Maurer, Reinhard J. (2025) Challenges in the theory and atomistic simulation of metal electrodeposition. ACS Electrochemistry, 1 (7). pp. 1014-1032. doi:10.1021/acselectrochem.4c00102 ISSN 2997-0571.

Chowdhury, Mechna, Stansfeld, Phillip J. and Sargent, Frank (2025) A lysis less ordinary : the bacterial Type 10 Secretion System. In: Advances in Microbial Physiology. Advances in Microbial Physiology, 86 . Academic Press, pp. 175-198. ISBN 9780443343834

Baileeves, Becca W. A., Hoang, Anthony D. Q., Bugg, Timothy D. H. and Stansfeld, Phillip J. (2025) MreB filaments in the elongasome modulate E. coli membrane curvature. Biophysical Journal, 124 (21). pp. 3583-3595. doi:10.1016/j.bpj.2025.08.036 ISSN 0006-3495.

Welland, Jack W. J., Barrow, Henry G., Stansfeld, Phillip J. and Deane, Janet E. (2025) Conformational dynamics and membrane insertion mechanism of B4GALNT1 in ganglioside synthesis. Nature Communications, 16 (1). 5442. doi:10.1038/s41467-025-60593-9 ISSN 2041-1723.

Parr, Rebecca J., Santin, Yoann G., Ratkevičiūte, Giedrė, Caulton, Simon G., Radford, Paul, Gurvič, Dominik, Jenkins, Matthew, Doyle, Matthew T., Mead, Liam, Silale, Augustinas, van den Berg, Bert, Knowles, Timothy J., Sockett, R. Elizabeth, Stansfeld, Phillip J., Laloux, Géraldine and Lovering, Andrew L. (2025) A porin-like protein used by bacterial predators defines a wider lipid-trapping superfamily. Nature Communications, 16 (1). 6213. doi:10.1038/s41467-025-61633-0 ISSN 2041-1723.

Liu, Yaqi, Brown, Chelsea M., Borges, Nuno, Nobre, Rodrigo N., Erramilli, Satchal, Belcher Dufrisne, Meagan, Kloss, Brian, Giacometti, Sabrina, Esteves, Ana M., Timóteo, Cristina G., Tokarz, Piotr, Cater, Rosemary J., Lowary, Todd L., Morita, Yasu S., Kossiakoff, Anthony A., Santos, Helena, Stansfeld, Phillip J., Nygaard, Rie and Mancia, Filippo (2025) Mechanistic studies of mycobacterial glycolipid biosynthesis by the mannosyltransferase PimE. Nature Communications, 16 (1). 3974. doi:10.1038/s41467-025-57843-1 ISSN 2041-1723.

Abramsson, Mia L., Corey, Robin A., Skerle, Jan L., Persson, Louise J., Anden, Olivia, Oluwole, Abraham O., Howard, Rebecca J., Lindahl, Erik, Robinson, Carol V., Strisovsky, Kvido, Marklund, Erik G., Drew, David, Stansfeld, Phillip J. and Landreh, Michael (2025) Engineering cardiolipin binding to an artificial membrane protein reveals determinants for lipid-mediated stabilization. eLife, 14 . RP104237. doi:10.7554/eLife.104237.3 ISSN 2050-084X.

Liu, Yaqi, Brown, Chelsea M., Erramilli, Satchal, Su, Yi-Chia, Guu, Shih-Yun, Tseng, Po-Sen, Wang, Yu-Jen, Duong, Nam Ha, Tokarz, Piotr, Kloss, Brian et al. <#> (2025) Structural insights into terminal arabinosylation of mycobacterial cell wall arabinan. Nature Communications, 16 (1). 3973. doi:10.1038/s41467-025-58196-5 ISSN 2041-1723.

Yang, Yun, Batista, Mariana R. B., Clarke, Bradley R., Agyare-Tabbi, Michelle R., Song, Haigang, Kuehfuss, Noah M., Le Bas, Audrey, Robinson, Carol V., Whitfield, Chris, Stansfeld, Phillip J., Naismith, James H. and Liu, Jiwei (2025) Molecular basis for the phosphorylation of bacterial tyrosine kinase Wzc. Nature Communications, 16 (1). 3437. doi:10.1038/s41467-025-58693-7 ISSN 2041-1723.

Hankins, Matthew T. K., Parrag, Matyas, Garaeva, Alisa A., Earp, Jennifer C., Seeger, Markus A., Stansfeld, Phillip J. and Bublitz, Maike (2025) MprF from Pseudomonas aeruginosa is a promiscuous lipid scramblase with broad substrate specificity. Science Advances, 11 (15). eads9135. doi:10.1126/sciadv.ads9135 ISSN 2375-2548.

Cruz-Rodriguez, Lidice and Habershon, Scott (2025) Data for Tethered Gaussian wavepackets for quantum dynamics simulations : sticking together for better convergence. [Dataset]

Cruz-Rodriguez, Lidice and Habershon, Scott (2025) Tethered Gaussian wavepackets for quantum dynamics simulations : sticking together for better convergence. Journal of Chemical Physics, 163 . 024127. doi:10.1063/5.0271401 ISSN 0021-9606.

Acheson, Kyle and Habershon, Scott (2025) Data for Exploring new algorithms for molecular vibrational spectroscopy using physics-informed program synthesis. [Dataset]

Obomighie, Irabonosi, Prentice, Iain J., Lewin-Jones, Peter, Bachtiger, Fabienne, Ramsay, Nathan, Kishi-Itakura, Chieko, Goldberg, Martin W., Hawkins, Tim J., Sprittles, James E., Knight, Heather and Gabriele, Sosso (2025) Data to support 'Understanding pectin cross-linking in plant cells walls'. [Dataset]

Khamis, Noha, Clarkson, Guy J., Habershon, Scott and Wills, Martin (2025) Synthesis of (cyclopentadienone)iron(NHC)(dicarbonyl) complexes and a comparison of their reactivity in hydrogenation, transfer hydrogenation, and hydrosilylation of ketones. Organometallics, 44 (12). pp. 1267-1275. doi:10.1021/acs.organomet.5c00100 ISSN 0276-7333.