.png)
Publications
Publications by members of the SCoTCH group (since 2019) are listed below. For earlier publications see the Tuttle and Palmer group websites.
Recurrent Neural Networks for Time Domain Modelling of FTIR Spectra: Application to Brain Tumour Detection
Antoniou, G.; Conn, J. J. A.; Smith, B. R.; Brennan, P. M.; Baker, M. J.; Palmer, D. S.
Analyst, 2023, Advance Article, DOI: 10.1039/D2AN02041F
Solvation Entropy, Enthalpy and Free Energy Prediction using a Multi-task Deep Learning Functional in 1D-RISM
Fowles, D. J.; Palmer, D. S.
Phys. Chem. Chem. Phys. 2023, DOI: 10.1039/D3CP00199G
Accurately predicting solvation free energy in aqueous and organic solvents beyond 298 K by combining deep learning and the 1D reference interaction site model
Fowles, D.J.; McHardy, R. G.; Ahmad, A.; Palmer, D. S.
Digital Discovery, 2023, Advance Article
Liquid Biopsies: The Future of Cancer Early Detection
Connal, S.; Cameron, J. M; Sala, A.; Brennan, P. M.; Palmer, D. S.; Palmer, J. D.; Perlow, H.; Baker, M. J. B.
J. Transl. Med. 2023, in press
Blinded Predictions and Post-hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models
Conn, J. G. M.; Carter,J. W.; Conn, J. J. A.; Subramanian, V.; Baxter, A.; Engkvist, O.; Llinas, A.; Ratkova, E. L; Pickett, S. D.; McDonagh, J. L.; Palmer, D. S.
J. Chem. Inf. Model. 2023
Rapid Automated Quantification of Triacylglyceride Crystallinity in Molecular Dynamics Simulations
Cordina, R. J.; Smith, B.; Tuttle, T.
J. Chem. Inf. Model. 2022 62 5601-5606
Catalytic hydrophosphination of alkynes using structurally diverse sodium diphenylphosphide donor complexes
Whitelaw, M.; Banerjee, S.; Kennedy, A.; van Teijlingen, A.; Tuttle, T.; Mulvey, R.
Cell Reports Physical Chemistry 2022 100942
Hydrocarbon Soluble Alkali-Metal-Aluminium Hydride Surrog[ATES]
Banerjee S.;Macdonald P. A.; Orr S. A.; Kennedy A. R.; van Teijlingen A.; Robertson S. D.; Tuttle T.; Mulvey, R. E.
Chemistry - A European Journal 2022 e202201085
Disinfector-Assisted Low Temperature Reduced Graphene Oxide-Protein Surgical Dressing for the Postoperative Photothermal Treatment of Melanoma
Wu, Y.; Yang, J.; van Teijlingen, A.; Berardo, A.; Corridori, I.; Feng, J.; Xu, J.; Titirici, M.-M.; Rodriguez-Cabello, J. C.; Pugno, N. M.; Sun, J.; Wang, W.; Tuttle, T.; Mata, A.
Adv. Funct. Mater. 2022 2205802.
van Teijlingen, A.; Swanson, H. W. A.; Lau, K. H. A.; Tuttle, T.
J. Phys. Chem. Lett. 2022 13 4046.
Scott, G. G.; Börner, T.; Leser, M. E.; Wooster, T. J.; Tuttle, T.
Front. Chem. 2022 10 822868
Pocket-size near-IR spectrometers for rapid examination of contaminated textile fibres at the crime-scene
Rashed, H. R.; Parrott, A. J..; Nordon, A.; Baker, M. J.; Palmer, D. S.
Vibrational Spectroscopy, 2022, 123, 103464
Liquid Biopsy for Pancreatic Cancer Detection Using Infrared Spectroscopy
Sala, A.; Cameron, J. M.; Jenkins, C. A.; Barr, H.; Christie, L.; Conn, J. J. A.; Evans, T. R. J.; Harris, D. A.; Palmer, D. S.; Rinaldi, C.; Theakstone, A. G.; Baker, M. J.
Cancers, 2022, 14, 3048
Cameron, J. M.; Brennan, P. M.; Antoniou G.; Butler, H. J.; Christie, L.; Conn, J. J. A.; Curran, T.; Gray, E.; Hegarty, M. G.; Jenkinson, M. D.; Orringer, D.; Palmer, D. S.; Sala, A.; Smith, B. R.; Baker, M. J.
Neuro-Oncol. Adv., 2022.
Quantitative Hole Mobility Simulation and Validation in Substituted Acenes
Daniel Vong, Tahereh Nematiaram, Makena A. Dettmann, Tucker L. Murrey, Lucas S. R. Cavalcante, Sadi M. Gurses, Dhanya Radhakrishnan, Luke L. Daemen, John E. Anthony, Kristie J. Koski, Coleman X. Kronawitter, Alessandro Troisi, and Adam J. Moulé
J. Phys. Chem. Lett. 2022, 13, 24, 5530–5537
Feasibility of p-doped molecular crystals as transparent conductive electrodes via virtual screening
Feasibility of p-doped molecular crystals as transparent conductive electrodes via virtual screening
Tahereh Nematiaram and Alessandro Troisi
Chem. Mater. 2022, 34, 9, 4050–4061
Bright Frenkel excitons in molecular crystals: a survey
Tahereh Nematiaram, Daniele Padula, and Alessandro Troisi
Chem. Mater. 2021, 33, 9, 3368–3378
Expanding the Conformational Landscape of Minimalistic Tripeptides by Their O-Glycosylation
Brito, A.; Dave, D.; Lampel, A.; Castro, V. I. B.; Kroiss, D.; Reis, R. L.; Tuttle, T.; Ulijn, R. V.; Pires, R. A.; Pashkuleva, I.
J. Am. Chem. Soc. 2021 143 19703
Radical and Ionic Mechanisms in Rearrangements of o-Tolyl Aryl Ethers and Amines Initiated by the Grubbs–Stoltz Reagent, Et3SiH/KOtBu
Kolodziejczak, K.; Stewart, A. J.; Tuttle, T.; Murphy, j. A.
Molecules 2021 26 6879
Gunn, F.; Ghosh, P.; Maciejczyk, M.; Cameron, J.; Dennis Nordlund, D.; Krishnamurthy, S.; Tuttle, T.; Skabara, P.; Robertson, N.; Ivaturi, A.
J. Mater. Chem. C. 2021 9 16226.
Reproduction of macroscopic properties of unsaturated triacylglycerides using a modified NERD force field
Cordina, R. J.; Smith, B.; Tuttle, T.
J. Mol. Graph. Model. 2021 108 107996.
Rapid Spectroscopic Liquid Biopsy for the Universal Detection of Brain Tumours
Theakstone, A. G.; Brennan, P. M.; Jenkinson, M. D.; Mills, S. J.; Syed, K.; Rinaldi, C.; Xu, Y.; Goodacre, R.; Butler, H. J.; Palmer, D. S.; Smith, B. R.; Baker, M. J.
Cancers, 2021, 13, 3851.
Toward Physics-based Solubility Computation for Pharmaceuticals to Rival Informatics
Fowles, D. J.; Palmer, D. S.; Guo, R.; Price, S. L.; Mitchell, J. B. O.
J. Chem. Theory Comput. 2021 17 3700–3709.
Beyond Tripeptides: Two-Step Active Machine Learning for Very Large Data sets
van Teijlingen, A.; Tuttle, T.
J. Chem. Theory Comput. 2021 17 3221.
Catalyst design in C–H activation: a case study in the use of binding free energies to rationalise intramolecular directing group selectivity in iridium catalysis
Kerr, W. J.; Knox, G. J.; Reid, M.; Tuttle, T.
Chem. Sci. 2021 12 6747.
Early detection of brain tumours using a novel spectroscopic triage platform technology
Brennan, P. M.; Butler, H. J.; Christie, L.; Hegarty, M. G.; Jenkinson, M. D.; Keerie, C.; Norrie, J.; Palmer, D. S.; Smith, B. R.; Baker, M. J.
Brain Communications, 2021
A Comparative Investigation of Two Handheld Near-IR Spectrometers for Direct Forensic Examination of Fibres In-situ
Rashed, H. R.; Mishra, P.; Nordon, A.; Palmer, D. S.; Baker, M. J.
Vibrational Spectroscopy, 2021
Early economic evaluation to guide the development of a spectroscopic liquid biopsy for the detection of brain cancer
Early economic evaluation to guide the development of a spectroscopic liquid biopsy for the detection of brain cancer
Gray, E.; Cameron, J. M.; Butler, H. J.; Jenkinson, M. D.; Hegarty, M. G.; Palmer, D. S.; Brennan, P. M.; Baker, M. J.
Int. J. Technol. Assess. Health Care, 2021, 37, e41.
Mechanistic insights of evaporation-induced actuation in supramolecular crystals
Piotrowska, R.; Hesketh, T.; Wang, H.; Martin, A. R. G.; Bowering, D.; Zhang, C.; Hu, C. T.; McPhee, S. A.; Wang, T.; Park, Y.; Singla, P.; McGlone, T.; Florence, A.; Tuttle, T.; Ulijn, R. V.; Chen, X.
Nature Mater. 2021, 20, 403-409.
Structurally Defined Ring-Opening and Insertion of Pinacolborane into Aluminium-Nitrogen Bonds of Sterically Demanding Dialkylaluminium Amides
Pollard, V. A.; Kennedy, A. R.; McLellan, R.; Ross, D.; Tuttle, T.; Mulvey, R. E.
Eur. J. Inorg. Chem. 2021 50.
Proton‐Conductive Melanin‐Like Fibers through Enzymatic Oxidation of a Self‐Assembling Peptide
Reddy, S. M. M.; Raßlenberg, E.; Sloan‐Dennison, S.; Hesketh, T.; Silberbush, O.; Tuttle, T.; Smith, E.; Graham, D.; Faulds, K.; Ulijn, R. V.; Ashkenasy, N.; Lampel, A.
Adv. Mater. 2020 32 2003511.
Computationally-Guided Development of a Chelated NHC-P Iridium(I) Complex for the Directed Hydrogen Isotope Exchange of Aryl Sulfones
Kerr, W. J.; Knox, G. J.; Reid, M.; Tuttle, T.; Bergare, J.; Bragg, R. A.
ACS Catal 2020 10 11120.
Computational Study on the Boundary Between the Concerted and Stepwise Mechanism of Bimolecular SNAr Reactions
Rohrbach, S.; Murphy, J. A.; Tuttle, T.
J. Am. Chem. Soc. 2020 142 14871.
Combinatorial discovery and validation of heptapeptides with UTP‐binding induced structure
Kroiss, D.; Aramini, J. M.; Ragoonath, S.; Ulijn, R. V.; Tuttle, T.
ChemSystemsChem 2020 2 e2000025.
Benzylic C−H Functionalisation by [Et3SiH+KOtBu] leads to Radical Rearrangements in o‐tolyl Aryl Ethers, Amines and Sulfides
Arokianathar, J. N.; Kolodziejczak, K.; Bugden, F. E.; Clark, K. F.; Tuttle, T.; Murphy, J. A.
Adv. Synth. Catal. 2020 362 2260.
New reductive rearrangement of N-arylindoles triggered by the Grubbs–Stoltz reagent Et3SiH/KOtBu
Smith, A. J.; Dimitrova, D.; Arokianathar, J. N.; Kolodziejczak, K.; Young, A.; Allison, M.; Poole, D. L.; Leach, S. G.; Parkinson, J. A.; Tuttle, T.; Murphy, J. A.
Chem. Sci. 2020 11 3719.
The Natural Product Lepidiline A as an N-Heterocyclic Carbene Ligand Precursor in Complexes of the Type [Ir(cod)(NHC)PPh3)]X: Synthesis, Characterisation, and Application in Hydrogen Isotope Exchange Catalysis
Cochrane, A. R.; Kennedy, A. R.; Kerr, W. J.; Lindsay, D. M.; Reid, M.; Tuttle, T.
Catalysts 2020 10 161.
Multi-Solvent Models for Solvation Free Energy Predictions using 3D-RISM Hydration Thermodynamic Descriptors
Subramanian, V; Ratkova, E.; Palmer, D. S.; Engkvist, O.; Fedorov, M. V.; Llinas, A.
J. Chem. Inf. Model. 2020.
Exploring Ligand Stability in Protein Crystal Structures using Binding Pose Metadynamics
Fusani, L.; Palmer, D. S.; Somers, D. O.; Wall, I. D.
J. Chem. Inf. Model. 2020, 60, 3.
Stratifying brain tumour histological sub-types: the application of ATR-FTIR serum spectroscopy in secondary care
Cameron, J. M.; Rinaldi, C.; Butler, H. J.; Brennan, P. M.; Jenkinson, M. D.; Syed, K.; Ashton, K.; Dawson, T.; Palmer, D. S.; Baker, M. J.
Cancers, 2020, 12, 1710
Interrogation of IDH1 status in gliomas by Fourier transform infrared spectroscopy
Cameron, J. M.; Conn, J. J. A.; Rinaldi, C.; Sala, A.; Brennan, P. M.; Jenkinson, M. D.; Caldwell, H.; Cinque, G.; Syed, K.; Butler, H. J.; Hegarty, M. G.; Palmer, D. S.; Baker, M. J.
Cancers, 2020, 12, 3682
Rapid Analysis of Disease State in Liquid Human Serum combining Infrared Spectroscopy and “Digital Drying”
Sala, A.; Spalding, K. E.; Ashton, K. M.; Board, R.; Butler, H. J.; Dawson, T. P.; Harris, D. A.; ,Hughes, C. S.; Jenkins, C. A.; Jenkinson, M. D.; Palmer, D. S.; Smith, B. R.; Thornton, C. A.; Baker, M. J.
J. Biophotonics, 2020
On the largest possible mobility of molecular semiconductors and how to achieve it
Tahereh Nematiaram, Daniele Padula, Alessandro Landi, Alessandro Troisi
Advanced Functional Materials, 2020, Volume 30, Issue 30, 2001906
Strategies to reduce the dynamic disorder in molecular semiconductors
Tahereh Nematiaram and Alessandro Troisi
(Communication) Mater. Horiz., 2020, 7, 2922-2928
N‐Silylation of Amines Mediated by Et3SiH/KOtBu
Palumbo, F.; Rohrbach, S.; Tuttle, T.; Murphy, J. A.
HCA 2019 102 e1900235.
Concerted Nucleophilic Aromatic Substitution Reactions
Rohrbach, S.; Smith, A. J.; Pang, J. H.; Poole, D. L.; Tuttle, T.; Chiba, S.; Murphy, J. A.
Angew. Chem. Int. Ed. 2019 58 16368.
Lithium‐Aluminate‐Catalyzed Hydrophosphination Applications
Pollard, V. A.; Young, A.; McLellan, R.; Kennedy, A. R.; Tuttle, T.; Mulvey, R. E.
Agnew. Chem. Int. Ed. 2019 58 12291.
Catalyst: Can Systems Chemistry Unravel the Mysteries of the Chemical Origins of Life?
Kroiss, D.; Ashkenasy, G.; Braunschweig, A. B.; Tuttle, T.; Ulijn, R. V.
Chem 2019 5 1917.
Neutral Organic Super Electron Donors Made Catalytic
Rohrbach, S.; Shah, R. S.; Tuttle, T.; Murphy, J. A.
Angew. Chem. Int. Ed. 2019 58 11454.
Unbiased Discovery of Dynamic Peptide‐ATP Complexes
Kroiss, D.; Aramini, J. M.; McPhee, S. A.; Tuttle, T.; Ulijn, R. V.
ChemSystemsChem 2019 1 7.
Singlet fission molecules among known compounds: finding a few needles in a haystack
Daniele Padula, Ömer H. Omar , Tahereh Nematiaram and Alessandro Troisi
(Communication) Energy Environ. Sci., 2019, 12, 2412-2416
Computational prediction of tripeptide-dipeptide co-assembly
Moreira, I. P.; Scott, G. G.; Ulijn, R. V.; Tuttle, T.
Mol. Phys. 2019 117 1151.
In-Silico Methods to Predict Solubility
McDonagh, J.; Mitchell J.B.O; Palmer, D.S.; Skyner R.
in “Solubility in Pharmaceutical Chemistry”, Saal, C. & Nair, A. (Ed's), 2019, pp 71–112. Berlin, Boston: De Gruyter.
Development of high-throughput ATR-FTIR technology for rapid triage of brain cancer
Butler, H. J.; Brennan, P. M.; Cameron, J.; Finlayson, D.; Hegarty, M.; Jenkinson, M. D.; Palmer, D. S.; Smith, B. R.; Baker, M, J.
Nature Communications, 2019, 10, 4501.
Developing Spectroscopic Detection for Stratifying Brain Tumour Patients: Glioblastoma Multiforme vs. Lymphoma
Cameron, J. M.; Butler, H. J.; Smith, B. R.; Hegarty, M. G.; Jenkinson, M. D.;Syed, K.; Brennan, P. M.;, Ashton, K. A.; Dawson, T. P.; Palmer, D. S.; Baker, M. J.
Analyst, 2019, 144, 6736-6750.