Publications

Publications by members of the SCoTCH group (since 2019) are listed below. For earlier publications see the Tuttle and Palmer group websites.

Structure Guided Design of a Domain Selective Bromodomain and Extra Terminal (BET) N-Terminal Bromodomain Chemical Probe

Bradley, E.; Fusani, L.; Chung, C.; Craggs, P.; Demont, E.; Humphreys, P.; Mitchell, D.; Phillipou, A.; Rioja, I.; Shah, R. R; Wellaway, C.; Prinjha, R.; Palmer, D. S.; Kerr, W.; Reid, M.; Wall, I.; Cookson, R.
J. Med. Chem., 2023, in press.

Rapid detection of heart failure using a spectroscopic liquid biopsy

Christie, L.; Sala, A.; Cameron, J. M.; Conn, J. J. A.; Palmer, D. S.; McGeown, W. J.; Cannon, J. A.; McMurray, J. J. V; Quinn, T. J.; Sharp, J.; Baker, M. J.

Clinical Spectroscopy, 2023, DOI: 10.1016/j.clispe.2023.100029

Open Access

A Spectroscopic Liquid Biopsy for the Earlier Detection of Multiple Cancer Types

Cameron, J. M.; Sala, A.; Antoniou G.; Brennan, P. M.; Butler, H. J.; Conn, J. J. A.; Connal, S.; Curran, T.; Hegarty, M. G.; McHardy, R. G.; Orringer, D.; Palmer, D. S.; Smith, B. R.; Baker, M. J. British Journal Of Cancer, 2023, DOI: 10.1038/s41416-023-02423-7

Open Acces

Global Serum Profiling: An Opportunity for Earlier Cancer Detection

Sala, A.; Cameron, J. M.; Brennan, P. M.; Crosbie, E. J.; Curran, T.; Gray, E.; Pierre, M-H. L.; Palmer, D. S.; Rehman, I. U.; Rattray, N.; Baker, M. J.; J.

Exp. Clin. Cancer. Res., 2023, 42, 207. DOI: 10.1186/s13046-023-02786-y

Open Access

Augmentation of FTIR Spectral Datasets Using Wasserstrein Generative Adversarial Networks for Cancer Liquid Biopsies

McHardy, R.G.; Antoniou, G.; Conn, J.J.A.; Baker, M. J.; Palmer, D. S.;

Analyst, 2023, 148, 3860 - 3869. DOI: 10.1039/D3AN00669G

Open Access

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.

Constant pH Coarse-Grained Molecular Dynamics with Stochastic Charge Neutralization

van Teijlingen, A.; Swanson, H. W. A.; Lau, K. H. A.; Tuttle, T.
J. Phys. Chem. Lett. 2022 13 4046.

Directed discovery of tetrapeptide emulsifiers

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

Clinical validation of a spectroscopic liquid biopsy for earlier detection of brain cancer

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

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

Understanding the dopant induced effects on SFX-MeOTAD for perovskite solar cells: a spectroscopic and computational investigation

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

Understanding the dopant induced effects on SFX-MeOTAD for perovskite solar cells: a spectroscopic and computational investigation

Kolodziejczak, K.; Stewart, A. J.; Tuttle, T.; Murphy, j. A.
Molecules 2021 26 6879

Understanding the dopant induced effects on SFX-MeOTAD for perovskite solar cells: a spectroscopic and computational investigation

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

Early diagnosis of brain tumours using a novel spectroscopic liquid biopsy

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

E arly 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

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

Developing Infrared 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.