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2024

Urquhart, Ross James and van Teijlingen, Alexander and Tuttle, Tell (2024) ANI neural network potentials for small molecule pKa prediction. Physical Chemistry Chemical Physics, 26 (36). pp. 23934-23943. ISSN 1463-9084

van Teijlingen, Alexander and Edwards, Daniel C. and Hu, Liao and Lilienkampf, Annamaria and Cockroft, Scott L. and Tuttle, Tell (2024) An active machine learning discovery platform for membrane-disrupting and pore-forming peptides. Physical Chemistry Chemical Physics, 26 (25). pp. 17745-17752. ISSN 1463-9084

Swanson, Hamish W. A. and van Teijlingen, Alexander and Lau, King Hang Aaron and Tuttle, Tell (2024) Martinoid : the peptoid martini force field. Physical Chemistry Chemical Physics, 26 (6). pp. 4939-4953. ISSN 1463-9084

2023

MacDonald, Peter A. and Banerjee, Sumanta and Kennedy, Alan R. and van Teijlingen, Alexander and Robertson, Stuart D. and Tuttle, Tell and Mulvey, Robert E. (2023) Alkali metal dihydropyridines in transfer hydrogenation catalysis of imines : amide basicity versus hydride surrogacy. Angewandte Chemie International Edition, 62 (27). e202304966. ISSN 1521-3773

Ramakrishnan, Maithreyi and van Teijlingen, Alexander and Tuttle, Tell and Ulijn, R. V. (2023) Integrating computation, experiment, and machine learning in the design of peptide-based supramolecular materials and systems. Angewandte Chemie International Edition, 62 (18). e202218067. ISSN 1521-3773

van Teijlingen, Alexander and Smith, Melissa C. and Tuttle, Tell (2023) Short peptide self-assembly in the Martini coarse grain forcefield family. Accounts of Chemical Research, 56 (6). pp. 644-654. ISSN 0001-4842

2022

Banerjee, Sumanta and MacDonald, Peter A. and Orr, Samantha A. and Kennedy, Alan R. and van Teijlingen, Alexander and Robertson, Stuart D. and Tuttle, Tell and Mulvey, Robert E. (2022) Hydrocarbon soluble alkali-metal-aluminium hydride surrog[ATES]. Chemistry - A European Journal, 28 (55). ISSN 1521-3765

Wu, Yuanhao and Yang, Junyao and van Teijlingen, Alexander and Berardo, Alice and Corridori, Ilaria and Feng, Jingyu and Xu, Jing and Titirici, Maria‐Magdalena and Rodriguez‐Cabello, Jose Carlos and Pugno, Nicola M and Sun, Jiaming and Wang, Wen and Tuttle, Tell and Mata, Alvaro (2022) Disinfector‐assisted low temperature reduced graphene oxide‐protein surgical dressing for the postoperative photothermal treatment of melanoma. Advanced Functional Materials, 32 (38). 2205802. ISSN 1616-301X

Whitelaw, Michael T. and Banerjee, Sumanta and Kennedy, Alan R. and van Teijlingen, Alexander and Tuttle, Tell and Mulvey, Robert E. (2022) Catalytic hydrophosphination of alkynes using structurally diverse sodium diphenylphosphide donor complexes. Cell Reports Physical Science, 3 (7). 100942. ISSN 2666-3864

van Teijlingen, Alexander and Swanson, Hamish W. A. and Lau, King Hang Aaron and Tuttle, Tell (2022) Constant pH coarse-grained molecular dynamics with stochastic charge neutralization. Journal of Physical Chemistry Letters, 13 (18). 4046−4051. ISSN 1948-7185

Al-Taie, Zahraa S. and Bartholomew, Barbara and Cartmell, Christopher and Froom, Richard T. and Kerr, Russell G. and Kraehenbuehl, Rolf and Murphy, Patrick J. and Nash, Robert J. and Penkova, Yana B. and van Teijlingen, Alexander (2022) Synthesis of ( + ) - ( R )-tiruchanduramine. Molecules, 27 (4). 1338. ISSN 1420-3049

2021

van Teijlingen, Alexander and Tuttle, Tell (2021) Beyond tripeptides - two-step active machine learning for very large datasets. Journal of Chemical Theory and Computation, 17 (5). pp. 3221-3232. ISSN 1549-9618

2020

van Teijlingen, Alexander and Davis, Sean A. and Hall, Simon R. (2020) Size-dependent melting point depression of nickel nanoparticles. Nanoscale Advances, 2 (6). pp. 2347-2351. ISSN 2516-0230