Please see below for a selection of MoSMed-related publications from our CDT Supervisors and Doctoral Researchers.


Riemannian geometry and molecular similarity I: spectrum of the Laplacian. Stuart J. Hall, Rachael Pirie, Daniel J. Cole

No evidence for competition over floral resources between winter-active parasitoids and pollinators in agroecosystems. Lucy Alford, Sacha Roudine, Dimitra Valsami, Tiphanie Fontaine-Guenel, Talay Namintraporn, AnaëlleGuedon, Romane Normand, Ludovic Lagneau, Cecile Le Lann, Joan Van Baaren 

Identification and engineering of potent cyclic peptides with selective or promiscuous binding through biochemical profiling and bioinformatic data analysis. Thomas P. Smith, Bhaskar Bhushan, Daniele Granata, Christian S. Kaas, Birgitte Andersen, Klass W. Decoene, Qiansheng Ren, Haimo Liu, Xinping Qu, Yang Yang, Jia Pan, Quijia Chen, Martin Münzel, Akane Kawamura

Micelle-Promoted Reductive Amination of DNA-Conjugated Amines for DNA-Encoded Library Synthesis. Matthew Anderson, Thomas Carton, Catherine Salvini, James Crawford, Garry Pairaudeau, Mike J. Waring


Toxin release by conditional remodelling of ParDE1 from Mycobacterium tuberculosis leads to gyrase inhibition. Izaak N. Beck, Tom J. Arrowsmith, Matthew J. Grobbelaar, Elizabeth H. C. Bromley, Jon Marles-Wright, Tim R. Blower

Cyclic peptides target the aromatic cage of a PHD-finger reader domain to modulate epigenetic protein function. Oliver D. Coleman, Jessica Macdonald, Ben Thomson, Jennifer A. Ward, Christopher J. Stubbs, Tom E. McAllister, Shane Clark, Siddique Amin, Yimang Cao, Martine I. Abboud, Yijia Zhang, Hitesh Sanganee, Kilian V. M. Huber, Tim D. W. Claridge, Akane Kawamura

The SKMT Algorithm: A method for assessing and comparing underlying protein entanglement. Arron Bale, Robert Rambo, Christopher Prior

Micelle-Mediated Sonogashira Coupling for DNA-Encoded Library Synthesis. Jessica S. Graham, Harriet A. Stanway-Gordon, Mike J. Waring

Cysteine synthase: multiple structures of a key enzyme in cysteine synthesis and a potential drug target for Chagas disease and leishmaniasis. Kate Sowerby, Stefanie Freitag-Pohl, Ana Milena Murillo, Ariel Mariano Silber, Ehmke Pohl

A beginner’s guide to current synthetic linker strategies towards VHL-recruiting PROTACs. Nikol A. Zografou-Barredo, Alex J. Hallatt, Jennyfer Goujon-Ricci, Céline Cano

Micelle-Mediated Sonogashira Coupling for DNA-Encoded Library Synthesis. Jessica S. Graham, Harriet A. Stanway-Gordon, Michael J. Waring

Going Full Circle with Organocatalysis and Biocatalysis: The Latent Potential of Cofactor Mimics in Asymmetric Synthesis. Jacob Murray, David R. W. Hodgson, AnnMarie C. O’Donoghue

Toxi-antitoxin systems as mediators of phage defence and the implications for abortive infection. Abigail Kelly, Tom J Arrowsmith, Sam C Went, Tim R Blower

Fragment expansion with NUDELs-poised DNA-encoded libraries. Catherine Salvini, Benoit Darlot, Jack Davison, Mathew Martin, Susan Tudhope, Shannon Tuberville, Akane Kawamura, Martin Noble, Steve Wedge, James Crawford, Michael Waring

Nitration of chemokine CXCL8 acts a natural mechanism to limit acute inflammation. Sarah Thompson, Chong Yun Pang, Krishna Mohan Sepuru, Seppe Cambier, Thomas P. Hellyer, Jonathan Scott, A. John Simpson, Pual Prosst, John A. Kirby, Krishna Rajarathnam, Neil S. Sheerin, Simi Ali. 


A high-throughput MALDI-TOF MS biochemical screen for small molecule inhibitors of the antigen aminopeptidase ERAP1. Leonie Müller, Amy K Burton, Chloe L Tayler, James E Rowedder, Jonathan P Hutchinson, Simon Peace, Julie M Quayle, Melanie V Leveridge, Roland S Annan, Matthias Trost, Rachel E Peltier-Heap, Maria Emilia Dueñas.

Synthesis and In Vivo Evaluation of a Site-Specifically Labelled Radioimmunoconjugate for Dual-Modal (PET/NIRF) Imaging of MT1-MMP in Sarcomas. Toni A. Pringle, Corey D. Chan, Saimir Luli, Helen Blair, Kenneth S. Rankin, James C. Knight. 

In situ excitation of BODIPY fluorophores by Cerenkov Luminescence. Katie Gristwood, Saimir Luli, Kenneth S. Rankin, James C. Knight 

The Influence of Degree of Labelling upon Cellular Internalisation of Antibody-Cell Penetrating Peptide Conjugates. Toni A. Pringle, Oliver Coleman, Akane Kawamura, James C. Knight

Scope of on-DNA nucleophilic aromatic substitution on weakly-activated heterocyclic substrates for the synthesis of DNA-encoded libraries. Isaline F.S.F Castan, Andrew Madin, Garry Pairaudeau and Michael J Waring.

A widespread family of WYL-domain transcriptional regulators co-localizes with diverse phage defence systems and islands. David M Picton, Joshua D Harling-Lee, Samuel J Duffner, Sam C Went, Richard D Morgan, Jay C D Hinton, Tim R Blower.

Structure and assembly of the S-layer in C. difficile. Paola Lanzoni-Mangutchi, Oishik Banerji, Jason Wilson, Anna Barwinska-Sendra, Joseph A. Kirk, Filipa Vaz, Shauna O’Beirne, Arnaud Baslé, Kamel El Omari, Armin Wagner, Neil F. Fairweather, Gillian R. Douce, Per A. Bullough, Robert P. Fagan and Paula S. Salgado.

Riemannian Geometry and Molecular Surfaces I: Spectrum of the Laplacian. Daniel J. Cole, Stuart J. Hall, Rachael Pirie.


Micellar Buchwald-Hartwig Coupling of Aryl and Heteroarylamines for the Synthesis of DNA-Encoded Libraries. Jessica S. Graham, James H. Hunter, and Michael J. Waring.

On-DNA Transfer Hydrongenolysis and Hydrogenation for the Synthesis of DNA Encoded Chemical Libraries. Harriet. A. Stanway-Gordon, Jessica S. Graham and Michael J. Waring.

Triazolium Salt Organocatalysis: Mechanistic Evaluation of Unusual Ortho-Substituent Effects on Deprotonation. Peter Quinn, Matthew S. Smith, Jiayun Zhu, David R. W. Hodgson and AnnMarie C. O’Donoghue.

On the design of lead-like DNA-encoded chemical libraries. Isaline F.S.F. Castan, Jessica S. Graham, Catherine L.A. Salvini, Harriet A. Stanway-Gordon, Michael J. Waring.

Highly efficient on-DNA amide couplings promoted by micelle forming surfactants for the synthesis of DNA encoded libraries. James H. Hunter, Matthew J. Anderson, Isaline F. S. F. Castan, Jessica S. Graham, Catherine L. A. Salvini, Harriet A. Stanway-Gordon, James J. Crawford, Andrew Madin,  Garry Pairaudeau and  Michael J. Waring.


Kinetic and structure–activity studies of the triazolium ion-catalysed benzoin condensation. Richard S. Massey, Jacob Murray, Christopher J. Collett, Jiayun Zhu, Andrew D. Smith and AnnMarie C. O’Donoghue.

Current Synthetic Routes to Peptidyl Mono-Fluoromethyl Ketones (FMKs) and Their Applications. Carissa M. Lloyd, Neil Colgin and Steven L. Cobb.

Synthesis of complex unnatural fluorine-containing amino acids. William D.G. Brittain, Carissa M. Lloyd, Steven L. Cobb.

Unusually high a-proton acidity of prolyl residues in cyclic peptides. Oliver R. Maguire, Bethany Taylor, Eleanor M. Higgins, Matthew Rees, Steven L. Cobb, Nigel S. Simpkins, Christopher J. Hayes and AnnMarie C. O'Donoghue.

A machine learning based intramolecular potential for a flexible organic molecule. Cole DJ, Mones L, Csányi G.

89Zr-PET imaging of DNA double-strand breaks for the early monitoring of response following α- and β-particle radioimmunotherapy in a mouse model of pancreatic ductal adenocarcinoma. Poty S, Mandleywala K, O'Neill E, Knight JC, Cornelissen B, Lewis JS.

N-Terminal speciation for native chemical ligation. Oliver R. Maguire, Jiayun Zhu, William D. G. Brittain, Alexander S. Hudson, Steven L. Cobb and AnnMarie C. O’Donoghue

Applications of novel bioreactor technology to enhance the viability and function of cultured cells and tissues. H. W. Hoyle, L. A. Smith, R. J. Williams and S. A. Przyborski.