Publications

Below are the latest publications from the Tuttle Lab.
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135. [3+ 2]‐Cycloaddition Reactions of gem‐Difluorocyclopropenes with Azomethine Ylides–Access to Novel Fluorinated Scaffolds

Chem. Eur. J. 2023, e202301861, 10.1002/chem.202301861

Donnelly, K.; Singh, A.; Tuttle, T.; Baumann, M.
Chem. Eur. J. 2023 e202301861
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134. Alkali Metal Dihydropyridines in Transfer Hydrogenation Catalysis of Imines: Amide Basicity versus Hydride Surrogacy

Angew. Chem. Int. Ed., 2023, e202304966, 10.1002/anie.202304966

Macdonald, P. A.; Banerjee, S,; Kennedy, A. R.; van Teijlingen, A.; Robertson, S. D.; Tuttle, T.; Mulvey, R. E.
Angew. Chem. Int. Ed. 2023 e202304966
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133. Triacylglyceride Melting Point Determination Using Coarse-Grained Molecular Dynamics

J. Comput. Chem., 2023, 44, 1795.

Cordina, R. J.; Smith, B.; Tuttle, T.
J. Comput. Chem. 2023 44 1795.
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132. Peptoid Self-Assembly: From Minimal Sequences to Functional Nanoassemblies and Biomedical Applications

Supramolecular Nanotechnology, 2023, 10.1002/9783527834044.ch36

Swanson, H. A. W.; El Yaagoubi, M.; Jawed, A.; Saxena, V.; Merrilees, M.; Tuttle, T.; Pandey, L. M.; Hamley, I. W.; Lau, K. H. A.
Supramolecular Nanotechnology 2023
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131. Computational Modeling of 4d and 5d Transition Metal Catalysts

Chemistry, Molecular Sciences and Chemical Engineering, 2023, 10.1016/B978-0-12-821978-2.00065-9

Urquhart, R. J.; Tuttle, T.
Chemistry, Molecular Sciences and Chemical Engineering 2023
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130. Short Peptide Self-Assembly in the Martini Coarse-Grain Force Field Family

Acc. Chem. Res., 2023, 56, 644−654

van Teijlingen, A.; Smith, M. C.; Tuttle, T.
Acc. Chem. Res. 2023 56 644-654
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129. Integrating Computation, Experiment, and Machine Learning in the Design of Peptide-Based Supramolecular Materials and Systems

Angew. Chem. Int. Ed., 2023, 62, e202218067

Ramakrishnan, M.; van Teijlingen, A.; Tuttle, T.
Angew. Chem. Int. Ed. 2023 62 e202218067
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128. COGITO: A Coarse-Grained Force Field for the Simulation of Macroscopic Properties of Triacylglycerides

Acc. Chem. Res. 2023, 19, 4, 1333-1341

Cordina, R. J.; Smith, B.; Tuttle, T.
J. Chem. Theory Comput. 2023 19 1333-1341
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127. Rapid Automated Quantification of Triacylglyceride Crystallinity in Molecular Dynamics Simulations

J. Chem. Inf. Model. 2022, 62, 22, 5601–5606

Cordina, R. J.; Smith, B.; Tuttle, T.
J. Chem. Inf. Model. 2022 62 5601-5606
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126. Catalytic hydrophosphination of alkynes using structurally diverse sodium diphenylphosphide donor complexes

Cell Reports Physical Science., 2022, 100942

Whitelaw, M.; Banerjee, S.; Kennedy, A.; van Teijlingen, A.; Tuttle, T.; Mulvey, R.
Cell Reports Physical Chemistry 2022 100942
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125. Hydrocarbon Soluble Alkali-Metal-Aluminium Hydride Surrog[ATES]

Chem. Eur. J. 2022, e202201085

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
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124. Disinfector-Assisted Low Temperature Reduced Graphene Oxide-Protein Surgical Dressing for the Postoperative Photothermal Treatment of Melanoma

Adv. Funct. Mater. 2022, 2205802.

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.
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123. Constant pH Coarse-Grained Molecular Dynamics with Stochastic Charge Neutralization

J. Phys. Chem. Lett. 2022, 13, 4046.

van Teijlingen, A.; Swanson, H. W. A.; Lau, K. H. A.; Tuttle, T.
J. Phys. Chem. Lett. 2022 13 4046.
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122. Directed discovery of tetrapeptide emulsifiers

Front. Chem. 2022, 10, 822868.

Scott, G. G.; Börner, T.; Leser, M. E.; Wooster, T. J.; Tuttle, T.
Front. Chem. 2022 10 822868.
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121. Expanding the Conformational Landscape of Minimalistic Tripeptides by Their O-Glycosylation

J. Am. Chem. Soc. 2021, 143, 19703.

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
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120. Radical and Ionic Mechanisms in Rearrangements of o-Tolyl Aryl Ethers and Amines Initiated by the Grubbs–Stoltz Reagent, Et3SiH/KOtBu

Molecules, 2021, 26, 6879.

Kolodziejczak, K.; Stewart, A. J.; Tuttle, T.; Murphy, j. A.
Molecules 2021 26 6879
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119. Understanding the dopant induced effects on SFX-MeOTAD for perovskite solar cells: a spectroscopic and computational investigation

J. Mater. Chem. C 2021, 9, 16226.

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.
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118. Reproduction of macroscopic properties of unsaturated triacylglycerides using a modified NERD force field

J. Mol. Graph. Model. 2021, 108, 107996.

Cordina, R. J.; Smith, B.; Tuttle, T.
J. Mol. Graph. Model. 2021 108 107996.
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117. Beyond Tripeptides: Two-Step Active Machine Learning for Very Large Data sets

J. Chem. Theory Comput. 2021, 17, 3221.

van Teijlingen, A.; Tuttle, T.
J. Chem. Theory Comput. 2021 17 3221.
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116. 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

Chem. Sci., 2021, 12, 6747.

Kerr, W. J.; Knox, G. J.; Reid, M.; Tuttle, T.
Chem. Sci. 2021 12 6747.
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115. Mechanistic insights of evaporation-induced actuation in supramolecular crystals

Nature Mater. 2021, 20, 403.

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.
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114. Structurally Defined Ring-Opening and Insertion of Pinacolborane into Aluminium-Nitrogen Bonds of Sterically Demanding Dialkylaluminium Amides.

Eur. J. Inor. Chem. 2021, 50.

Pollard, V. A.; Kennedy, A. R.; McLellan, R.; Ross, D.; Tuttle, T.; Mulvey, R. E.
Eur. J. Inorg. Chem. 2021 50.
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113. Proton‐Conductive Melanin‐Like Fibers through Enzymatic Oxidation of a Self‐Assembling Peptide.

Adv. Mater. 2020, 32, 2003511.

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.
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112. Computationally-Guided Development of a Chelated NHC-P Iridium(I) Complex for the Directed Hydrogen Isotope Exchange of Aryl Sulfones

ACS Catal. 2020, 10, 11120.

Kerr, W. J.; Knox, G. J.; Reid, M.; Tuttle, T.; Bergare, J.; Bragg, R. A.
ACS Catal 2020 10 11120.
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111. Computational Study on the Boundary Between the Concerted and Stepwise Mechanism of Bimolecular SNAr Reactions

J. Am. Chem. Soc. 2020, 142, 14871.

Rohrbach, S.; Murphy, J. A.; Tuttle, T.
J. Am. Chem. Soc. 2020 142 14871
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110. Combinatorial discovery and validation of heptapeptides with UTP‐binding induced structure

ChemSystemsChem 2020, 2, e2000025

Kroiss, D.; Aramini, J. M.; Ragoonath, S.; Ulijn, R. V.; Tuttle, T.
ChemSystemsChem 2020 2 e2000025
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109. Benzylic C−H Functionalisation by [Et3SiH+KOtBu] leads to Radical Rearrangements in o‐ tolyl Aryl Ethers, Amines and Sulfides

Adv. Synth. Catal. 2020, 362, 2260.

Arokianathar, J. N.; Kolodziejczak, K.; Bugden, F. E.; Clark, K. F.; Tuttle, T.; Murphy, J. A.
Adv. Synth. Catal. 2020 362 2260.
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108. New reductive rearrangement of N-arylindoles triggered by the Grubbs–Stoltz reagent Et3SiH/KOtBu.

Chem. Sci. 2020, 11, 3719.

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.
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107. 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

Catalysts, 2020, 10, 161.

Cochrane, A. R.; Kennedy, A. R.; Kerr, W. J.; Lindsay, D. M.; Reid, M.; Tuttle, T.
Catalysts 2020 10 161.
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106. N‐Silylation of Amines Mediated by Et3SiH/KOtBu

HCA, 2019, 102, e1900235

Palumbo, F.; Rohrbach, S.; Tuttle, T.; Murphy, J. A.
HCA 2019 102 e1900235.
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105. Concerted Nucleophilic Aromatic Substitution Reactions

Angew. Chem. Int. Ed. 2019, 58, 16368.

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.
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104. Lithium‐Aluminate‐Catalyzed Hydrophosphination Applications

Agnew. Chem. Int. Ed. 2019, 58, 12291.

Pollard, V. A.; Young, A.; McLellan, R.; Kennedy, A. R.; Tuttle, T.; Mulvey, R. E.
Agnew. Chem. Int. Ed. 2019 58 12291.
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103. Catalyst: Can Systems Chemistry Unravel the Mysteries of the Chemical Origins of Life?

CHEM, 2019, 5, 1917.

Kroiss, D.; Ashkenasy, G.; Braunschweig, A. B.; Tuttle, T.; Ulijn, R. V.
CHEM 2019 5 1917.
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102. Neutral Organic Super Electron Donors Made Catalytic

Angew. Chem. Int. Ed. 2019, 58, 11454.

Rohrbach, S.; Shah, R. S.; Tuttle, T.; Murphy, J. A.
Angew. Chem. Int. Ed. 2019 58 11454.
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101. Unbiased Discovery of Dynamic Peptide‐ATP Complexes

ChemSystemsChem, 2019, 1, 7.

Kroiss, D.; Aramini, J. M.; McPhee, S. A.; Tuttle, T.; Ulijn, R. V.
ChemSystemsChem 2019 1 7.
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100. Computational prediction of tripeptide-dipeptide co-assembly

Mol. Phys. 2019, 117, 1151.

Moreira, I. P.; Scott, G. G.; Ulijn, R. V.; Tuttle, T.
Mol. Phys. 2019 117 1151
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99. Dual Roles for Potassium Hydride in Haloarene Reduction: CSNAr and Single Electron Transfer Reduction via Organic Electron Donors Formed in Benzene

J. Am. Chem. Soc. 2018, 140, 11510.

Barham, J. P.; Dalton, S. E.; Allison, M.; Nocera, G.; Young, A.; John, M. P.; McGuire, T.; Campos, S.; Tuttle, T.; Murphy, J. A.
J. Am. Chem. Soc. 2018 140 11510
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98. Electron Transfer Reactions: KOtBu (but not NaOtBu) Photoreduces Benzophenone under Activation by Visible Light

J. Am. Chem. Soc. 2018 140 9751.

Nocera, G.; Young, A; Palumbo, F.; Emery, K. J.; Coulthard, G.; McGuire, T.; Tuttle, T.; Murphy, J. A.
J. Am. Chem. Soc. 2018 140 9751.
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97. Enhanced iridium complexes for elevated substrate applicability in isotope labelling processes.

J. Label Compd. Radiopharm. 2018, 61, 465.

Knox, G.; Kerr, W. J.; Tuttle, T.; Bragg, R.
J. Label Compd. Radiopharm. 2018 61 465
96. Guiding principles for peptide nanotechnology through directed discovery

Chem. Soc. Rev. 2018, 47, 3737.

Lampel, A.; Ulijn, R. V.; Tuttle, T.
Chem. Soc. Rev. 2018 47 3737.
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95. KOtBu as a Single Electron Donor? Revisiting the Halogenation of Alkanes with CBr4 and CCl4

Molecules 2018, 23, 1055.

Emery, K. J.; Young, A.; Arokianathar, J. N.; Tuttle, T.; Murphy, J. A.
Molecules 2018 23 1055.
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94. A Computational Study of Anionic Alkoxide–Allene and Amide–Allene Cyclizations

Eur. J. Org. Chem., 2017, 6867.

Cumine, F.; Young, A.; Reissig, H.-U.; Tuttle, T.; Murphy, J. A.
Eur. J. Org. Chem. 2017 6867.
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93. Evidence of single electron transfer from the enolate anion of an N,N′-dialkyldiketopiperazine additive in BHAS coupling reactions

Org. Biomol. Chem., 2017, 15, 8810.

Emery, K. J.; Tuttle, T.; Murphy, J. A.
Org. Biomol. Chem. 2017 15 8810.
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92. Electron-Transfer and Hydride-Transfer Pathways in the Stoltz–Grubbs Reducing System (KOtBu/Et3SiH)

Angew. Chem. Int. Ed. 2017 56 13747.

Smith, A. J.; Young, A.; Rohrbach, S.; O'Connor E. F.; Allison, M.; Wang, H-S.; Poole, D. L.; Tuttle, T.; Murphy, J. A.
Angew. Chem. Int. Ed. 2017 56 13747.
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91. Site-Selective Deuteration of N-Heterocycles via Iridium-Catalyzed Hydrogen Isotope Exchange

ACS Catal., 2017, 7 (10), pp 7182–7186

Kerr, W. J.; Lindsay, D. M.; Owens, P. K.; Reid, M.; Tuttle, T.; Campos, S.
ACS Catal. 2017 7 7182.
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90. New Insights into the Catalytic Mechanism of Aldose Reductase: A QM/MM Study

ACS Omega, 2017, 2 (9), pp 5737–5747

Dreanic, M. P.; Edge, C. M.; Tuttle, T.
ACS Omega 2017 2 5737.
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89. Cooperative, ion-sensitive co-assembly of tripeptide hydrogels

Chem. Commun. 2017, 53, 9562.

Abul-Haija, Y. M.; Scott, G. G.; Sahoo, J. K.; Tuttle, T.; Ulijn, R. V.
Chem. Commun. 2017 53 9562.
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88. Molecular dynamics simulations reveal disruptive self-assembly in dynamic peptide libraries

Org. Biomol. Chem., 2017, 15, 6541-6547

Sasselli, I. R.; Moreira, I. P.; Ulijn, R. V.; Tuttle, T.
Org. Biomol. Chem. 2017 15 6541.
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87. Iridium-Catalyzed Formyl-Selective Deuteration of Aldehydes

Angew. Chem. Int. Ed. 2017 56 7808.

Kerr, W. J.; Reid, M.; Tuttle, T.
Angew. Chem. Int. Ed. 2017 56 7808.
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86. Polymeric peptide pigments with sequence-encoded properties

Science 2017 356 1064.

Lampel, A.; McPhee, S. A.; Park, H-A.; Scott, G. G.; Humagain, S.; Hekstra, D. R.; Barney Yoo, B.; Frederix, P. W. J. M.; Li, T-D.; Abzalimov, R. R.; Greenbaum, S. G.; Tuttle, T.; Hu, C.; Betting, C. J.; Ulijn, R. V.
Science 2017 356 1064.
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85. Biocatalytic Self-Assembly of Tripeptide Gels and Emulsions

Langmuir 2017 33 4986.

Moreira, I. P.; Piskorz, T. K.; van Esch, J. H.; Tell Tuttle, T.; Ulijn, R. V.
Langmuir 2017 33 4986.
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84. A study of diketopiperazines as electron-donor initiators in transition metal-free haloarene–arene coupling.

Org. Biomol. Chem. 2017 15 3324.

Cumine, F.; Zhou, S.; Tuttle, T.; Murphy, J. A.
Org. Biomol. Chem. 2017 15 3324.
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83. An Ambipolar BODIPY Derivative for a White Exciplex OLED and Cholesteric Liquid Crystal Laser toward Multifunctional Devices

ACS Appl. Mater. Interfaces 2017 9 4750.

Chapran, M.; Angioni, E.; Findlay, N. J.; Breig, B.; Vladyslav Cherpak, V.; Stakhira, P.; Tuttle, T.; Volyniuk, D.; Grazulevicius, J. V.; Nastishin, Y. A.; Lavrentovich, O. D.; Skabara, P. J.
ACS Appl. Mater. Interfaces 2017 9 4750.
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82. Effect of solvent on radical cyclisation pathways: SRN1 vs. aryl–aryl bond forming mechanisms

Org. Biomol. Chem. 2017 15 920.

Emery, K. J.; Murphy, J. A.; Tuttle, T.
Org. Biomol. Chem. 2017 15 920.
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81. C–C bond-forming reactions of ground-state aryl halides under reductive activation

Tetrahedron 2016 72 7875.

Emery, K. J.; Tuttle, T.; Kennedy, A. R.; Murphy, J. A.
Tetrahedron 2016 72 7875.
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80. Using experimental and computational energy equilibration to understand hierarchical self-assembly of Fmoc-dipeptide amphiphiles

Soft Matter 2016 12 8307.

Sasselli, I. R.; Pappas, C. G.; Matthews, E.; Wang, T.; Hunt, N. T.; Ulijn, R. V.; Tuttle, T.
Soft Matter 2016 12 8307.
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79. Elucidation of the bonding of a near infrared dye to hollow gold nanospheres – a chalcogen tripod.

Chem. Sci. 2016 7 5160.

Kearns, H.; Sengupta, S.; Ramos Sasselli, I.; Bromley III, L.; Faulds, K.; Tuttle, T.; Bedics, M. A.; Detty, M. R.; Velarde, L.; Graham, D.; Smith, W. E.
Chem. Sci. 2016 7 5160.
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78. KOtBu: A Privileged Reagent for Electron Transfer Reactions?

J. Am. Chem. Soc. 2016 138 7402.

Barham, J. P.; Coulthard, G.; Emery, K. J.; Doni, E.; Cumine, F.; Nocera, G.; John, M. P.; Berlouis, L. E. A.; McGuire, T.; Tuttle, T.; Murphy, J. A.
J. Am. Chem. Soc. 2016 138 7402.
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77. A single emitting layer white OLED based on exciplex interface emission

J. Mater. Chem. C 2016 4 3851.

Angioni, E.; Chapran, M.; Ivaniuk, K.; Kostiv, N.; Charpak, V.; Stakhira, P.; Lazauskas, A.; Tamulevičius, S.; Volyniuk, D.; Findlay, N. J.; Tuttle, T.; Grazulevicius, J. D.; Skabara, P. J.
J. Mater. Chem. C 2016 4 3851.
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76. Supramolecular Fibers in Gels Can Be at Thermodynamic Equilibrium: A Simple Packing Model Reveals Preferential Fibril Formation versus Crystallization

ACS Nano 2016 10 2661.

Ivan Ramos Sasselli; Peter J. Halling; Rein V. Ulijn; Tell Tuttle
ACS Nano 2016 10 2661.
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75. Enzymatically activated emulsions stabilised by interfacial nanofibre networks

Soft Matter 2016 12 2623.

Inês P. Moreira; Ivan Ramos Sasselli; Daniel A. Cannon; Meghan Hughes; Dimitrios A. Lamprou; Tell Tuttle; Rein V. Ulijn
Soft Matter 2016 12 2623.
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74. Tripeptide Emulsifiers

Adv. Materials 2016 28 1329

Gary G. Scott; Paul J. McKnight; Tell Tuttle; Rein V. Ulijn
Adv. Materials 2016 28 1329
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73. CHARMM force field parameterization protocol for self-assembling peptide amphiphiles: the Fmoc moiety

Phys. Chem. Chem. Phys. 2016 18 4659.

Ivan Ramos Sasselli; Rein V. Ulijn; Tell Tuttle
Phys. Chem. Chem. Phys. 2016 18 4659.
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72. Predicting the reducing power of organic super electron donors

RSC Advances 2016 6 11335.

Greg M. Anderson; Iain Cameron; John A. Murphy; Tell Tuttle
RSC Advances 2016 6 11335.
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71. Influence of Solvent in Controlling Peptide−Surface Interactions

J. Phys. Chem. Lett. 2015 6 3944.

Cannon, D. A.; Ashkenasy, N.; Tuttle, T.
J. Phys. Chem. Lett. 2015 6 3944.
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70. Thiazole-induced rigidification in substituted dithieno-tetrathiafulvalene: the effect of planarisation on charge transport properties

Beilstein J. Org. Chem. 2015 11 1148

Taylor, R. G. D.; Cameron, J.; Wright, I. A.; Thomson, N.; Avramchenko, O.; Kanibolotsky, A. L.; Inigo, A. R.; Tuttle, T.; Skabara, P. J.
Beilstein J. Org. Chem. 2015 11 1148
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69. Iridium-Catalysed ortho-Directed Deuterium Labelling of Aromatic Esters—An Experimental and Theoretical Study on Directing Group Chemoselectivity

Devlin, J.; Kerr, W. J.; Lindsay, D. M.; McCabe, T. J. D.; Reid, M.; Tuttle, T.
Molecules 2015 20 11676
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68. Computational Approaches to Understanding the Self-assembly of Peptide-based Nanostructures

The interest in the self-assembly of peptide-based systems has grown significantly over the past 10–15 years, as more and more applications are shown to benefit from the useful properties of the amino acid based monomers. With the desire to apply the principals of self-assembly to systems within new application areas, there has been an increasing […]

Tuttle, T.
Isr. J. Chem. 2015 55 724
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67. Exploring the sequence space for (tri-)peptide self-assembly to design and discover new hydrogels

Peptides that self-assemble into nanostructures are of tremendous interest for biological, medical, photonic and nanotechnological applications. The enormous sequence space that is available from 20 amino acids probably harbours many interesting candidates, but it is currently not possible to predict supramolecular behaviour from sequence alone. Here, we demonstrate computational tools to screen for the aqueous […]

Frederix, P. W. J. M.; Scott, G. G.; Abul-Haija, Y. M.; Kalafatovic, D.; Pappas, C. G.; Javid, N.; Hunt, N. T.; Ulijn, R. V.; Tuttle, T.
Nature Chem. 2015 7 30
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66. Iridium-Catalyzed C-H Activation and Deuteration of Primary Sulfonamides: an Experimental and Computational Study

Iridium-catalyzed C-H activation and ortho-hydrogen isotope exchange is an important technology for allowing access to labelled organic substrates and aromatic drug molecules, and for the development of further C-H activation processes in organic synthesis. The use of [(COD)Ir(NHC)Cl] complexes (NHC = N-heterocyclic carbene) in the ortho-deuteration of primary sulfonamides under ambient conditions is reported. This […]

Kerr, W. J.; Reid, M.; Tuttle, T.
ACS Catal. 2015 5 402
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65. Identifying the Roles of Amino Acids, Alcohols and 1,2-Diamines as Mediators in Coupling of Haloarenes to Arenes

Coupling of haloarenes to arenes has been facilitated by a diverse range of organic additives in the presence of KOtBu or NaOtBu since the first report in 2008. Very recently, we showed that the reactivity of some of these additives (e.g. compounds 6 and 7 in Figure 1) could be explained by the formation of […]

Shengze Zhou, S.-z.; Doni, E.; Anderson, G. M.; Kane, R. G.; MacDougall, S. W.; Ironmonger, V.; Tuttle, T.; Murphy, J. A.
J. Am. Chem. Soc. 2014 136 17818
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64. Synthesis and properties of novel star-shaped oligofluorene conjugated systems with BODIPY cores

Beilstein J. Org. Chem. 2014 10 2704

Orofino-Pena, C.; Cortizo-Lacalle, D.; Cameron, J.; Sajjad, M. T.; Manousiadis, P. P.; Findlay, N. J.; Kanibolotsky, A. L.; Amarasinghe, D.; Skabara, P. J.; Tuttle, T.; Turnbull, G. A.; Samuel, I. D. W.
Beilstein J. Org. Chem. 2014 10 2704
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63. Solution processable diketopyrrolopyrrole (DPP) cored small molecules with BODIPY end groups as novel donors for organic solar cells

Two novel triads based on a diketopyrrolopyrrole (DPP) central core and two 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) units attached by thiophene rings have been synthesised having high molar extinction coefficients. These triads were characterised and used as donor materials in small molecule, solution processable organic solar cells. Both triads were blended with PC71BM as an acceptor in different […]

Cortizo-Lacalle, D.; Howells, C. T.; Pandey, U. K.; Cameron, J.; Findlay, N. J.; Inigo, A. R.; Tuttle, T.; Skabara, P. J.; Samuel, I. D. W.
Beilstein J. Org. Chem. 2014 10 2683
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62. Discovery of Catalytic Phages by Biocatalytic Self-Assembly

Discovery of new catalysts for demanding aqueous reactions is challenging. Here, we describe methodology for selection of catalytic phages by taking advantage of localized assembly of the product of the catalytic reaction that is screened for. A phage display library covering 109 unique dodecapeptide sequences is incubated with nonassembling precursors. Phages which are able to […]

Maeda, Y.; Javid, N.; Duncan, K.; Birchall, L.; Gibson, K. F.; Cannon, D.; Kanetsuki, Y.; Knapp, C.; Tuttle, T.; Ulijn, R. V.; Matsui, H.
J. Am. Chem. Soc. 2014 136 15893
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61. The Synthesis of Highly Active Iridium(I) Complexes and their Application in Catalytic Hydrogen Isotope Exchange

Brown, J. A.; Cochrane, A. R.; Irvine, S.; Kerr, W. J.; Mondal, B.; Parkinson, J. A.; Paterson, L. C.; Reid, M.; Tuttle, T.; Andersson, S.; Nilsson, G. N.
Adv. Synth. Catal. 2014 356 3551
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60. Evaluating the Thermal Vinylcyclopropane Rearrangement (VCPR) as a Practical Method for the Synthesis of Difluorinated Cyclopentenes: Experimental and Computational Studies of Rearrangement Stereospecificity

Orr, D.; Percy, J. M.; Tuttle, T.; Kennedy, A. R.; Harrison , Z. A.
Chem. Eur. J. 2014 20 14305
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59. Investigation of the Ultrafast Dynamics Occurring during Unsensitized Photocatalytic H2 Evolution by an [FeFe]-Hydrogenase Subsite Analogue

Frederix, P. W. J. M.; Adamczyk, K.; Wright, J. A.; Tuttle, T.; Ulijn, R. V.; Pickett, C. J.; Hunt, N. T.
Organometallics 2014 33 5888
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58. Forming a ruthenium isomerisation catalyst from Grubbs II: a DFT study

Young, A.; Vincent, M. A.; Hillier, I. H.; Percy, J. M.; Tuttle, T.
Dalton Trans. 2014 43 8493
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57. Practically convenient and industrially-aligned methods for iridium-catalysed hydrogen isotope exchange processes

Cochrane, A. R.; Idziak, C.; Kerr, W. J.; Mondal, B.; Paterson, L. C.;Tuttle, T.; Andersson, S.;Nilsson, G. N.
Org. Biomol. Chem. 2014 12 3598
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56. Metal-Free Reductive Cleavage of C—N and S—N Bonds by Photoactivated Electron Transfer from a Neutral Organic Donor

O’Sullivan, S.; Doni, E.; Tuttle, T.; Murphy, J. A.
Angew. Chem. Int. Ed. 2014 53 474
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55. Organic Super-Electron-Donors: Initiators in Transition Metal-Free Haloarene-Arene Coupling.

Zhou, S.; Anderson, G. M.; Mondal, B.; Doni, E.; Ironmonger, V.; Kranz, M.; Tuttle, T.; Murphy, J. A.
Chem. Sci. 2014 5 476
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54. Towards a Quantitative Understanding of Palladium Metal Scavenger Performance: An Electronic Calculation Structure Approach

Mondal, B.; Wilkes, R. D.; Percy, J. M.; Tuttle, T.; Black, R. J. G.; North, C.
Dalton Trans. 2014 43 469
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53. Aromatic Peptide Amphiphiles: Significance of the Fmoc Moiety

Fleming, S.; Debnath, S.; Frederix, P. W. J. M.; Tuttle, T.; Ulijn, R. V.
Chem. Commun. 2013 49 10587
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52. Overturning Established Chemoselectivities: Selective Reduction of Arenes over Malonates and Cyanoacetates by Photoactivated Organic Electron Donors

Doni, E.; Mondal, B.; O’Sullivan, S.; Tuttle, T.; Murphy, J. A.
J. Am. Chem. Soc. 2013 135 10934
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51. Assessing the Utility of Infrared Spectroscopy as a Structural Diagnostic Tool for β-Sheets in Self-Assembling Aromatic Peptide Amphiphiles

Fleming, S.; Frederix, P. W. J. M.; Ramos-Sasselli, I.; Hunt, N. T.; Ulijn, R. V.; Tuttle, T.
Langmuir 2013 29 9510
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50. Incorporation of perfluorohexyl-functionalised thiophenes into oligofluorene-truxenes: synthesis and physical properties.

Thomson, N.; Kanibolotsky, A. L.; Cameron, J.; Tuttle, T.; Findlay, N. J.; Skabara, P. J.
Beilstein J. Org. Chem. 2013 9 1243
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49. Organobase-Catalyzed Amidation of Esters with Amino Alcohols

Caldwell, N.; Jamieson, C.; Simpson, I.; Tuttle, T.
Org. Lett. 2013 15 2506
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48. Stabilization of metastable hydrogen trioxide (HOOOH) and the hydrotrioxyl radical (HOOO•) by complexation with sulfuric acid. A theoretical study.

Cannon, D.; Tuttle, T.; Koller, J.; Plesnicar, B.
Comp. Theo. Chem. 2013 1010 19
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47. Superelectrophilic Amidine Dications: Dealkylation by Triflate Anion

Kovacevic, L. S.; Idziak, C.; Markevicius, A.; Scullion, C.; Corr, M. J.; Kennedy, A. R.; Tuttle, T.; Murphy, J. A.
Angew. Chem. Int. Ed. 2012 51 8156
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46. Sequence/structure relationships in aromatic dipeptide hydrogels formed under thermodynamic control by enzyme-assisted self-assembly

Hughes, M.; Frederix, P. W. J. M.; Raeburn, J.; Birchall, L. S.; Sadownik, J.; Coomer, F. C.; Lin, I-H.; Cussen, E. J.; Hunt, N. T.; Tuttle, T.; Webb, S. J.; Adams, D. J.; Ulijn, R. V.
Soft Matter. 2012 8 5595
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45. Oligothiophene Cruciform with a Germanium Spiro Center: A Promising Material for Organic Photovoltaics

Wright, I. A.; Kanibolotsky, A. L.; Cameron, J.; Tuttle, T.; Skabara, P. J.; Coles, S. J.; Howells, C. T.; Thomson, S. A. J.; Gambino, S.; Samuel, I. D. W.
Angew. Chem. Int. Ed. 2012 51 4562
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44. Imidazole-derived carbenes and their elusive tetraazafulvalene dimers

Jolly, P. I.; Zhou, S.; Thomson, D. W.; Garnier, J.; Parkinson, J. A.; Tuttle, T.; Murphy, J. A.
Chem. Sci. 2012 3 1675
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43. Quantum Mechanical/Molecular Mechanical Approaches in Drug Design

Tuttle, T.
Drug Design Strategies Computational Techniques and Applications Eds. Banting, L.; Clark, T. 1
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42. Tungsten(VI) N-Heterocyclic Carbene Complexes: Synthetic, Structural and Computational Study

Dodds, C. A.; Spicer, M. D.; Tuttle, T.
Organometallics 2011 30 6262
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41. Biocatalytic Self-Assembly of 2D Peptide-Based Nanostructures

Hughes, M.; Xu, H.; Frederix, P. W. J. M.; Smith, A. M.; Hunt, N. T.; Tuttle, T.; Kinloch, I. A.; Ulijn, R. V.
Soft Matter 2011 7 10032
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40. Virtual Screening for Dipeptide Aggregation: Toward Predictive Tools for Peptide Self-Assembly

Frederix, P. W. J. M.; Ulijn, R. V.; Hunt, N. T.; Tuttle, T.
J. Phys. Chem. Lett. 2011 2 2380
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39. Main Group Multiple C-H/N-H Bond Activation of a Diamine and Isolation of a Molecular Dilithium Zincate Hydride: Experimental and DFT Evidence for Alkali Metal-Zinc Synergistic Effects.

Campbell, R.; Cannon, D.; Garcia-Alvarez, P.; Kennedy, A. R.; Mulvey, R. E.; Robertson, S. D.; Sassmannshausen, J.; Tuttle, T.
J. Am. Chem. Soc. 2011 133 13706
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38. Exploiting the CH-π Interactions in Supramolecular Hydrogels of Aromatic Carbohydrate Amphiphiles

Birchall, L. S.; Roy, S.; Jayawarna, V.; Hughes, M.; Irvine, E.; Okorogheye, G. T.; Saudi, N.; De Santis, E.; Tuttle, T.; Edwards, A. A.; Ulijn, R. V.
Chem. Sci. 2011 2 1349
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37. Predicting the UV-Vis Spectra of Oxazine Dyes

Fleming, S.; Mills, A.; Tuttle, T.
Beilstein J. Org. Chem. 2011 7 432
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36. Reductions of Challenging Organic Substrates by a Nickel Complex of a Noninnocent Crown Carbene Ligand

Findlay, N. J.; Park, S. R.; Schoenebeck, F.; Cahard, E.; Zhou, S-z.; Berlouis, L. E. A.; Spicer, M. D.; Tuttle, T.; Murphy, J. A.
J. Am. Chem. Soc. 2010 132 15462
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Publications

135. [3+ 2]‐Cycloaddition Reactions of gem‐Difluorocyclopropenes with Azomethine Ylides–Access to Novel Fluorinated Scaffolds

134. Alkali Metal Dihydropyridines in Transfer Hydrogenation Catalysis of Imines: Amide Basicity versus Hydride Surrogacy

133. Triacylglyceride Melting Point Determination Using Coarse-Grained Molecular Dynamics

132. Peptoid Self-Assembly: From Minimal Sequences to Functional Nanoassemblies and Biomedical Applications

131. Computational Modeling of 4d and 5d Transition Metal Catalysts

130. Short Peptide Self-Assembly in the Martini Coarse-Grain Force Field Family

129. Integrating Computation, Experiment, and Machine Learning in the Design of Peptide-Based Supramolecular Materials and Systems

128. COGITO: A Coarse-Grained Force Field for the Simulation of Macroscopic Properties of Triacylglycerides

127. Rapid Automated Quantification of Triacylglyceride Crystallinity in Molecular Dynamics Simulations

126. Catalytic hydrophosphination of alkynes using structurally diverse sodium diphenylphosphide donor complexes

125. Hydrocarbon Soluble Alkali-Metal-Aluminium Hydride Surrog[ATES]

124. Disinfector-Assisted Low Temperature Reduced Graphene Oxide-Protein Surgical Dressing for the Postoperative Photothermal Treatment of Melanoma

123. Constant pH Coarse-Grained Molecular Dynamics with Stochastic Charge Neutralization

122. Directed discovery of tetrapeptide emulsifiers

121. Expanding the Conformational Landscape of Minimalistic Tripeptides by Their O-Glycosylation

120. Radical and Ionic Mechanisms in Rearrangements of o-Tolyl Aryl Ethers and Amines Initiated by the Grubbs–Stoltz Reagent, Et3SiH/KOtBu

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

118. Reproduction of macroscopic properties of unsaturated triacylglycerides using a modified NERD force field

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

116. 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

115. Mechanistic insights of evaporation-induced actuation in supramolecular crystals

114. Structurally Defined Ring-Opening and Insertion of Pinacolborane into Aluminium-Nitrogen Bonds of Sterically Demanding Dialkylaluminium Amides.

113. Proton‐Conductive Melanin‐Like Fibers through Enzymatic Oxidation of a Self‐Assembling Peptide.

112. Computationally-Guided Development of a Chelated NHC-P Iridium(I) Complex for the Directed Hydrogen Isotope Exchange of Aryl Sulfones

111. Computational Study on the Boundary Between the Concerted and Stepwise Mechanism of Bimolecular SNAr Reactions

110. Combinatorial discovery and validation of heptapeptides with UTP‐binding induced structure

109. Benzylic C−H Functionalisation by [Et3SiH+KOtBu] leads to Radical Rearrangements in o‐ tolyl Aryl Ethers, Amines and Sulfides

108. New reductive rearrangement of N-arylindoles triggered by the Grubbs–Stoltz reagent Et3SiH/KOtBu.

107. 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

106. N‐Silylation of Amines Mediated by Et3SiH/KOtBu

105. Concerted Nucleophilic Aromatic Substitution Reactions

104. Lithium‐Aluminate‐Catalyzed Hydrophosphination Applications

103. Catalyst: Can Systems Chemistry Unravel the Mysteries of the Chemical Origins of Life?

102. Neutral Organic Super Electron Donors Made Catalytic

101. Unbiased Discovery of Dynamic Peptide‐ATP Complexes

100. Computational prediction of tripeptide-dipeptide co-assembly

99. Dual Roles for Potassium Hydride in Haloarene Reduction: CSNAr and Single Electron Transfer Reduction via Organic Electron Donors Formed in Benzene

98. Electron Transfer Reactions: KOtBu (but not NaOtBu) Photoreduces Benzophenone under Activation by Visible Light

97. Enhanced iridium complexes for elevated substrate applicability in isotope labelling processes.

96. Guiding principles for peptide nanotechnology through directed discovery

95. KOtBu as a Single Electron Donor? Revisiting the Halogenation of Alkanes with CBr4 and CCl4

94. A Computational Study of Anionic Alkoxide–Allene and Amide–Allene Cyclizations

93. Evidence of single electron transfer from the enolate anion of an N,N′-dialkyldiketopiperazine additive in BHAS coupling reactions

92. Electron-Transfer and Hydride-Transfer Pathways in the Stoltz–Grubbs Reducing System (KOtBu/Et3SiH)

91. Site-Selective Deuteration of N-Heterocycles via Iridium-Catalyzed Hydrogen Isotope Exchange

90. New Insights into the Catalytic Mechanism of Aldose Reductase: A QM/MM Study

89. Cooperative, ion-sensitive co-assembly of tripeptide hydrogels

88. Molecular dynamics simulations reveal disruptive self-assembly in dynamic peptide libraries

87. Iridium-Catalyzed Formyl-Selective Deuteration of Aldehydes

86. Polymeric peptide pigments with sequence-encoded properties

85. Biocatalytic Self-Assembly of Tripeptide Gels and Emulsions

84. A study of diketopiperazines as electron-donor initiators in transition metal-free haloarene–arene coupling.

83. An Ambipolar BODIPY Derivative for a White Exciplex OLED and Cholesteric Liquid Crystal Laser toward Multifunctional Devices

82. Effect of solvent on radical cyclisation pathways: SRN1 vs. aryl–aryl bond forming mechanisms

81. C–C bond-forming reactions of ground-state aryl halides under reductive activation

80. Using experimental and computational energy equilibration to understand hierarchical self-assembly of Fmoc-dipeptide amphiphiles

79. Elucidation of the bonding of a near infrared dye to hollow gold nanospheres – a chalcogen tripod.

78. KOtBu: A Privileged Reagent for Electron Transfer Reactions?

77. A single emitting layer white OLED based on exciplex interface emission

76. Supramolecular Fibers in Gels Can Be at Thermodynamic Equilibrium: A Simple Packing Model Reveals Preferential Fibril Formation versus Crystallization

75. Enzymatically activated emulsions stabilised by interfacial nanofibre networks

74. Tripeptide Emulsifiers

73. CHARMM force field parameterization protocol for self-assembling peptide amphiphiles: the Fmoc moiety

72. Predicting the reducing power of organic super electron donors

71. Influence of Solvent in Controlling Peptide−Surface Interactions

70. Thiazole-induced rigidification in substituted dithieno-tetrathiafulvalene: the effect of planarisation on charge transport properties

69. Iridium-Catalysed ortho-Directed Deuterium Labelling of Aromatic Esters—An Experimental and Theoretical Study on Directing Group Chemoselectivity

68. Computational Approaches to Understanding the Self-assembly of Peptide-based Nanostructures

67. Exploring the sequence space for (tri-)peptide self-assembly to design and discover new hydrogels

66. Iridium-Catalyzed C-H Activation and Deuteration of Primary Sulfonamides: an Experimental and Computational Study

65. Identifying the Roles of Amino Acids, Alcohols and 1,2-Diamines as Mediators in Coupling of Haloarenes to Arenes

64. Synthesis and properties of novel star-shaped oligofluorene conjugated systems with BODIPY cores

63. Solution processable diketopyrrolopyrrole (DPP) cored small molecules with BODIPY end groups as novel donors for organic solar cells

62. Discovery of Catalytic Phages by Biocatalytic Self-Assembly

61. The Synthesis of Highly Active Iridium(I) Complexes and their Application in Catalytic Hydrogen Isotope Exchange

60. Evaluating the Thermal Vinylcyclopropane Rearrangement (VCPR) as a Practical Method for the Synthesis of Difluorinated Cyclopentenes: Experimental and Computational Studies of Rearrangement Stereospecificity

59. Investigation of the Ultrafast Dynamics Occurring during Unsensitized Photocatalytic H2 Evolution by an [FeFe]-Hydrogenase Subsite Analogue

58. Forming a ruthenium isomerisation catalyst from Grubbs II: a DFT study