Publications

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

Latest

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, DOI: 10.1021/acs.jmedchem.3c00906 [Open Access]

2023

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

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.

BR J Cancer, 2023, DOI: 10.1038/s41416-023-02423-7 [Open Access]

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.

J Exp. Clin. Cancer. Res., 2023, 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. 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, DOI: 10.1039/D2AN02041F [Open Access]

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 [Open Access]

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.
Digit Discov, 2023, DOI: 10.1039/D2DD00103A [Open Access]

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, DOI: 10.1186/s12967-023-03960-8 [Open Access]

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, DOI: 10.1021/acs.jcim.2c01189 [Open Access]

2022

Rapid Automated Quantification of Triacylglyceride Crystallinity in Molecular Dynamics Simulations

Cordina, R. J.; Smith, B.; Tuttle, T.
J. Chem. Inf. Model., 2022, DOI: 10.1021/acs.jcim.2c00972 [Open Access]

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, DOI: 10.1016/j.xcrp.2022.100942 [Open Access]

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.
Chem. Eur. J., 2022, DOI: 10.1002/chem.202201085 [Open Access]

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, DOI: 10.1002/adfm.202205802 [Open Access]

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, DOI: 10.1021/acs.jpclett.2c00544 [Open Access]

Directed discovery of tetrapeptide emulsifiers

Scott, G. G.; Börner, T.; Leser, M. E.; Wooster, T. J.; Tuttle, T.
Front. Chem., 2022, DOI: 10.3389/fchem.2022.822868 [Open Access]

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.
Vib Spectrosc, 2022, DOI: 10.1016/j.vibspec.2022.103464 [Open Access]

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, DOI: 10.3390/cancers14133048 [Open Access]

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., DOI: 10.1093/noajnl/vdac024 [Open Access]

Quantitative Hole Mobility Simulation and Validation in Substituted Acenes

Vong, D.; Nematiaram, T.; Dettmann, M. A.; Murrey, T. L.; Cavalcante, L. S. R.; Gurses, S. M.; Radhakrishnan, D.; Daemen, L. L.; Anthony, J. E.; Koski, K. J.; Kronawitter, C. X.; Troisi, A.; Moulé, A. J.
J. Phys. Chem. Lett., 2022, DOI: 10.1021/acs.jpclett.2c00898 [Restricted Access]

Feasibility of p-Doped Molecular Crystals as Transparent Conductive Electrodes via Virtual Screening

Nematiaram, T.; Troisi, A.
Chem. Mater., 2022, DOI: 10.1021/acs.chemmater.2c00281 [Open Access]

2021

Bright Frenkel Excitons in Molecular Crystals: A Survey

Nematiaram, T.; Padula, D.; Troisi, A.
Chem. Mater., 2021, DOI: 10.1021/acs.chemmater.1c00645 [Open Access]

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, DOI: 10.1039/D1TC04172J [Open Access]

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, DOI: 10.3390/molecules26226879 [Open Access]

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.; Nordlund, D.; Krishnamurthy, S.; Tuttle, T.; Skabara, P.; Robertson, N.; Ivaturi, A.
J. Mater. Chem. C., 2021, DOI: 10.1039/D1TC04172J [Open Access]

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, DOI: 10.1016/j.jmgm.2021.107996 [Restricted Access]

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, DOI: 10.3390/cancers13153851 [Open Access]

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, DOI: 10.1021/acs.jctc.1c00130 [Open Access]

Beyond Tripeptides: Two-Step Active Machine Learning for Very Large Data sets

van Teijlingen, A.; Tuttle, T.
J. Chem. Theory Comput., 2021, DOI: 10.1021/acs.jctc.1c00159 [Open Access]

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, DOI: 10.1039/D1SC01509E [Open Access]

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 Commun., 2021, DOI: 10.1093/braincomms/fcab056 [Open Access]

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.
Vib. Spectrosc., 2021, DOI: 10.1016/j.vibspec.2020.103205 [Restricted Access]

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, DOI: 10.1017/S0266462321000143 [Open Access]

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.
Nat. Mater., 2021, DOI: 10.1038/s41563-020-0799-0 [Restricted Access]

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, DOI: https://doi.org/10.1002/ejic.202000919 [Open Access]

2020

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, DOI: 10.1002/adma.202003511 [Restricted Access]

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, DOI: 10.1021/acscatal.0c03031 [Open Access]

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, DOI: 10.1021/jacs.0c01975 [Open Access]

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, DOI: 10.1002/syst.202000025 [Open Access]

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, DOI: 10.1002/adsc.202000356 [Open Access]

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, DOI: 10.1039/D0SC00361A [Open Access]

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, DOI: 10.3390/catal10020161 [Open Access]

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., DOI: 10.1021/acs.jcim.0c00065 [Restricted Access]

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, DOI: 10.1021/acs.jcim.9b00843 [Open Access]

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, DOI: 10.3390/cancers12071710 [Open Access]

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, DOI: 10.3390/cancers12123682 [Open Access]

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, DOI: 10.1002/jbio.202000118 [Open Access]

On the Largest Possible Mobility of Molecular Semiconductors and How to Achieve It

Nematiaram, T.; Padula, P.; Landi, A.; Troisi, A.
Adv. Funct. Mater., 2020, DOI: 10.1002/adfm.202001906 [Restricted Access]

Strategies to reduce the dynamic disorder in molecular semiconductors

Nematiaram, T.; Troisi, A.

Mater. Horiz., 2020, DOI: https://doi.org/10.1039/D0MH01159B [Restricted Access]