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Discovery of red-shifting mutations in firefly luciferase using high-throughput biochemistry

Clair M. Colee, Nicole M. Oberlag, Marcell Simon, Owen S. Chapman, Lyndsey C. Flanagan, Edison S. Reid-McLaughlin, Jordan A. Gewing-Mullins, Synaida Maiche, Devi F. Patel, Andre R.O. Cavalcanti, Aaron M. Leconte

Version 2 posted 11 December 2023

178

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Biological and Medicinal Chemistry

Working Paper

Pharmacological Evaluation of Enantiomers of AZ11645373 against the P2X7 Receptor

Andrew Mcgown, Nicolas Renault, Amélie Barczyk, Jordan Nafie, Luciano Barluzzi, Daniel Guest, Graham Tizzard, Simon Coles, David Leach, Daniel von Emloh, Lea Sutton, Kiera Bailey, Lewis Edmunds, Barnaby Greenland, Régis Millet, John Spencer, Xavier Dezitter

Version 2 posted 16 October 2024

120

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Theoretical and Computational Chemistry

Working Paper

A transferable double exponential potential for condensed phase simulations of small molecules

Joshua Horton, Simon Boothroyd, Pavan Behara, David Mobley, Daniel Cole

Version 1 posted 06 March 2023

504

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Organic Chemistry

Working Paper

b,b-Directly Linked Porphyrin Rings: Synthesis, Photophysical Properties and Fullerene Binding

Qiang Chen, Amber Thompson, Kirsten Christensen, Peter Horton, Simon Coles, Harry Anderson

Version 1 posted 24 April 2023

359

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Theoretical and Computational Chemistry

Working Paper

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley

Version 2 posted 10 January 2023

1,467

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2

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Materials Chemistry

Working Paper

Halogen Bonding to Carbon: a Directional Interaction for the Reliable Design of Supramolecular Architectures Based on Non-derivatized Aromatic Carbon Systems

Jogirdas Vainauskas, Tristan Borchers, Mihails Arhangelskis, Laura McCormick, Toni Spilfogel, Ehsan Hamzehpoor, Filip Topic, Simon Coles, Dmitrii Perepichka, Christopher Barrett, Tomislav Friscic

Version 1 posted 25 April 2023

483

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Inorganic Chemistry

Working Paper

[CrIII8NiII6]n+ Heterometallic Coordination Cubes

Helen O'Connor, Sergio Sanz, Aaron Scott, Mateusz Pitak, Wim Klooster, Simon Coles, Nicholas Chilton, Eric J. L. McInnes, Paul J. Lusby, Hogni Weihe, Stergios Piligkos, Euan Brechin

Version 1 posted 27 January 2021

220

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Inorganic Chemistry

Working Paper

An [FeIII8] molecular oxyhydroxide

Euan Brechin, Daniel Cutler, Marco Coletta, Mukesh Singh, Angelos Canaj, Laura McCormick, Simon Coles, Jürgen Schnack

Version 1 posted 04 May 2022

149

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Inorganic Chemistry

Working Paper

Enhanced Coherence by Coupling Spins through a Delocalized π-System: Vanadyl Porphyrin Dimers

Iago Pozo, Zhijie Huang, Federico Lombardi, Dimitris Alexandropoulos, Fanmiao Kong, Michael Slota, Jie-Ren Deng, Wojciech Stawski, Peter Horton, Simon Coles, William Myers, Lapo Bogani, Harry Anderson

Version 2 posted 18 April 2023

1,242

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale

Joshua Horton, Simon Boothroyd, Jeffrey Wagner, Joshua Mitchell, Trevor Gokey, David Dotson, Pavan Behara, Venkata Ramaswamy, Mark Mackey, John Chodera, Jamshed Anwar, David Mobley, Daniel Cole

Version 1 posted 09 September 2022

577

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1

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Refine Search

18 results in Simon Coles in Authors: Simon Coles

Discovery of red-shifting mutations in firefly luciferase using high-throughput biochemistry

Pharmacological Evaluation of Enantiomers of AZ11645373 against the P2X7 Receptor

A transferable double exponential potential for condensed phase simulations of small molecules

b,b-Directly Linked Porphyrin Rings: Synthesis, Photophysical Properties and Fullerene Binding

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Halogen Bonding to Carbon: a Directional Interaction for the Reliable Design of Supramolecular Architectures Based on Non-derivatized Aromatic Carbon Systems

[CrIII8NiII6]n+ Heterometallic Coordination Cubes

An [FeIII8] molecular oxyhydroxide

Enhanced Coherence by Coupling Spins through a Delocalized π-System: Vanadyl Porphyrin Dimers

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale

18 results in Authors: Simon Coles