Professor Neil Berry MChem, DPhil, MRSC, FHEA

Based within the Department of Chemistry at the University of Liverpool, the group uses computational modelling to solve problems in chemistry.

The group’s research activities employ molecular modelling to
i) Understand chemical systems more completely
ii) Propose new molecular candidates for synthesis and testing
iii) Predict the properties of molecules
Through this strategy we adopt a rational approach driving research through molecular design and understanding. We use and develop computational algorithms to achieve this.

There are four principle research areas
i) Medicinal Chemistry
ii) Materials Chemistry
iii) Reaction Mechanisms
iv) Chemoinformatics

Our research closely integrates modelling, synthesis and testing. We execute our highly collaborative programs both within the Department of Chemistry and at the chemistry:biology interface. Our group drives the modelling aspects of the research whilst collaborators provide the "synthesis" and "testing" aspects of the integrated research approach. We have active academic collaborations both within the University (e.g. Medicincal Chemistry Group, Centre for Drug Safety Science, Materials Chemistry and Reaction Mechanism) and externally (e.g. Liverpool School of Tropical Medicine and University of Washington,University of Glasgow and work closely with industry (e.g. GSK, Bayer, Biofocus (now Charles River) and Unilever).

We are extremely fortunate, and grateful, that our research is funded by research councils (Engineering and Physical Sciences Research Council, Medical Research Council, National Institute for Health Research), charities (Wellcome Trust, Leverhulme Trust, International Vector Control Consortium) and industry (GSK, Bayer and Unilever).

Modelling methods employed include:

Molecular Mechanics
Molecular Dynamics
Quantum Mechanics
Chemoinformatics
Machine Learning
Library Design
2D, 3D QSAR
ADMET
De novo design
Docking
Pharmacophore
Molecular alignment
Structural Biology
Data pipelining

Online Research Identities:

Google Scholar
ORCID
ResearchGate
Researcher ID
Scopus

Medicinal Chemistry

Identification of novel antimalarial chemotypes via chemoinformatic compound selection methods for a high-throughput screening program against the novel malarial target, PfNDH2: Increasing hit rate via virtual screening methods. Sharma, R., Lawrenson, A. S., Fisher, N. E., . . . Berry, N. G. (2012). Journal of Medicinal Chemistry, 55(7), 3144-3154.

Antimalarial 4(1H)-pyridones bind to the Q(i) site of cytochrome bc(1). Capper, M. J., O'Neill, P. M., Fisher, N., Strange, R. W., . . . Antonyuk, S. V. (2015). PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 112(3), 755-760.

Plasmodium IspD (2-C-Methyl- d -erythritol 4-Phosphate Cytidyltransferase), an Essential and Druggable Antimalarial Target. Imlay, L. S., Armstrong, C. M., Masters, . . . Odom, A. R. (2016). Plasmodium IspD (2-C-Methyl- d -erythritol 4-Phosphate Cytidyltransferase), an Essential and Druggable Antimalarial Target. ACS Infectious Diseases, 1(4), 157-167.

Small Molecule Inhibitors of Cyclophilin D to Protect Mitochondrial Function as a Potential Treatment for Acute Pancreatitis. Shore, E. R., Awais, M., Kershaw, N. M., . . . Sutton, R. (2016). Small Molecule Inhibitors of Cyclophilin D to Protect Mitochondrial Function as a Potential Treatment for Acute Pancreatitis. Journal of Medicinal Chemistry, 59(6), 2596-2611.

Materials Chemistry

An adaptable peptide-based porous material,J. Rabone, Y. F. Yue, S. Y. Chong, K. C. Stylianou, J. Bacsa, D. Bradshaw, G. R. Darling, N. G. Berry, Y. Z. Khimyak, A. Y. Ganin, P. Wiper, J. B. Claridge and M. J. Rosseinsky. Science, 2010, 329, 1053-1057.

Guest-Adaptable and Water-Stable Peptide-Based Porous Materials by Imidazolate Side Chain ControlA. P. Katsoulidis, K. S. Park, D. Antypov, C. Marti-Gastaldo, G. J. Miller, J. E. Warren, C. M. Robertson, F. Blanc, G. R. Darling, N. G. Berry, J. A. Purton, D. J. Adams and M. J. Rosseinsky. Angewandte Chemie-International Edition, 2014, 53, 193-198.

Will it gel? Successful computational prediction of peptide gelators using physicochemical properties and molecular fingerprints Gupta, J. K., Adams, D. J., & Berry, N. G. (2016). CHEMICAL SCIENCE, 7(7), 4713-4719.

Reaction Mechanisms

Cooperative Catalysis through Noncovalent Interactions W. Tang, S. Johnston, J. A. Iggo, N. G. Berry, M. Phelan, L. Lian, J. Bacsa and J. Xiao. Angewandte Chemie - International Edition, 2013, 52, 1668-1672.

The synthesis and structure of chiral enamine N-oxides O'Neil, I. A., McConville, M., Zhou, K., Brooke, C., Robertson, C. M., & Berry, N. G. (2014). The synthesis and structure of chiral enamine N-oxides. CHEMICAL COMMUNICATIONS, 50(55), 7336-7339.

Chiral bicyclic 2.2.2 octadiene ligands for Rh-catalysed catalytic asymmetric conjugate additions to acyclic enones: a quantitative structure-property relationship Luo, Y., Berry, N. G., & Carnell, A. J. (2012). CHEMICAL COMMUNICATIONS, 48(27), 3279-3281.

Post-Doctoral Researchers
Nivya James (co-supervised with Prof. P. O’Neill)
Chris Woodley
Shirley Leung (co-supervised with Prof. P. O’Neill)
Jyoti Gupta (co-supervised with Prof. L. Hardwick)
David Hong (co-supervised with Prof. P. O’Neill)
Peter Gibbons (co-supervised with Prof. P. O’Neill)
Chandrakala Pidathala (co-supervised with Prof. P. O’Neill)
Shirley Leung (co-supervised with Prof. P. O’Neill)
Richard Amewu (co-supervised with Prof. P. O’Neill)
Jaclyn Bibby
Dmytro Antypov (co-supervised with Prof. M. Rosseinsky)
Alex Lawrenson
Raman Sharma
Jeremy Rabone (co-supervised with Prof. M. Rosseinsky)

PhD Students
Jack Simpson (co-supervised with Prof. D. Adams)
Liquin Guo (co-supervised with Prof. P. O’Neill)
Fazila Bunglawala (co-supervised with Dr M. Siccardi)
Charmaine Chu
Michael Rogers (co-supervised with Prof. P. O’Neill)
Matthew Pye (co-supervised with Prof. P. O’Neill)
Kathryn Price (co-supervised with Prof. P. O’Neill)
Teresa Almeida (co-supervised with Dr A. Carnell)
Natalie Roberts (co-supervised with Prof. P. O’Neill)
Emma Shore (co-supervised with Prof. P. O’Neill and Prof. R. Sutton)
Victoria Pedder (co-supervised with Dr A. Carnell)
Lee Taylor (co-supervised with Prof. P. O’Neill)
Steven Johnson (co-supervised with Prof. J. Xiao and Dr J. Iggo)
Alex Lawrenson

4th Year Project Students
Joshua Burgess-McCann (co-supervised with Prof. P. O’Neill)
Reshma Meah (co-supervised with Prof. J. Xiao and Dr J. Iggo)
Ella Mills (co-supervised with Prof. P. O’Neill)
Stephanie Gamble (co-supervised with Prof. P. O’Neill)
Eleanor Backhouse (co-supervised with Prof. P. O’Neill)
Nilema Rahman (co-supervised with Prof. P. O’Neill)
Lucy Grant
Elizabeth Farrington (co-supervised with Prof. P. O’Neill)
Francesca Lee (co-supervised with Prof. P. O’Neill)
Chris Woodley (co-supervised with Prof. P. O’Neill)
Heather Andrews (co-supervised with Prof. P. O’Neill)
Will Swindells (co-supervised with Dr J. Iggo)
Mateusz Wolf
Phil Kelsall (co-supervised with Prof. P. O’Neill)
Adam Byrne (co-supervised with Prof. P. O’Neill)
Kate Dunne (co-supervised with Dr A. Carnell)
Clare Gregson (co-supervised with Prof. P. O’Neill)
Jyoti Gupta (co-supervised with Prof. D. Adams)
Kathryn Price (co-supervised with Prof. P. O’Neill)
Kate Milburn (co-supervised with Prof. P. O’Neill)
Hannah Godfrey (co-supervised with Dr A. Carnell)
Vanessa Flynn (co-supervised with Prof. P. O’Neill)
Ben Alston (co-supervised with Dr D. Cooper)
David Holt (co-supervised with Prof. P. O’Neill)

3rd Year Project Students
Tyarna Smith
Jack Simpson
Chris Woodley
Sarah Livesley (co-supervised with Dr C. Aïssa)
Charmaine Chu
Mohammed Rahman
Josh Black
Jiyao Feng
Iain Aldous (co-supervised with Prof. N. Greeves)
Ajay Antichen (co-supervised with Prof. N. Greeves)
Nicola Hodgson (co-supervised with Prof. N. Greeves)
Lyndsey Vernon (co-supervised with Prof. N. Greeves)
Fiona Hatton (co-supervised with Dr C. Aïssa)

Summer Students
Jack Simpson
Chris Woodley
Benjamin Greeves
Naomi Ritchie (co-supervised with Prof. N. Greeves)
Alex Bretherton (co-supervised with Prof. N. Greeves)
Craig Wilson (co-supervised with Prof. N. Greeves)
Michael Rogers (co-supervised with Prof. N. Greeves)
Jyoti Gupta (co-supervised with Prof. N. Greeves)
Joshua Black (co-supervised with Dr G. Sedghi)
Kate Dunne (co-supervised with Prof. N. Greeves)
Emma Shore (co-supervised with Prof. N. Greeves)
Aled Roberts (co-supervised with Prof. N. Greeves)
Iain Aldous (co-supervised with Prof. N. Greeves)
Frances Potjewyd (co-supervised with Prof. N. Greeves)
Adam Byrne (co-supervised with Prof. N. Greeves)
Ajay Antichen (co-supervised with Dr G. Sedghi)
Lyndsey Vernon (co-supervised with Prof. N. Greeves)
Suzannah Hussain (co-supervised with Prof. N. Greeves)
Smaher Butt (co-supervised with Prof. N. Greeves)
Sze-Kie Ho (co-supervised with Prof. N. Greeves)