Photo of Professor Neil Berry

Professor Neil Berry MChem, DPhil, MRSC, FHEA

Professor and Head of Department Chemistry

    Research

    Computational Modelling: Understanding and Predicting Molecular Properties

    Best docking pose of compound into active site of protein
    Best docking pose of compound into active site of protein

    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 and Example Publications

    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.

    Alumni

    Post-Doctoral Researchers
    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
    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
    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
    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
    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)



    Research Group Membership

    Research Grants

    Chemistry of open-shell correlated materials based on unsaturated hydrocarbons

    ENGINEERING & PHYSICAL SCIENCES RESEARCH COUNCIL (EPSRC)

    October 2019 - September 2022

    ISCF Wave 1: Earth-Abundant Metal-Air Batteries

    ENGINEERING & PHYSICAL SCIENCES RESEARCH COUNCIL (EPSRC)

    October 2017 - September 2021

    The Calcium-Air Battery

    ENGINEERING & PHYSICAL SCIENCES RESEARCH COUNCIL (EPSRC)

    September 2017 - July 2019

    Dynamic responsive porous crystals - Dynapore

    EUROPEAN COMMISSION

    October 2016 - September 2022

    Rational Design, Synthesis and Biological Evaluation of Benzimidazoles Towards a Novel Therapy Selectively Targeting C. neoformans beta-tubulin

    MEDICAL RESEARCH COUNCIL (MRC)

    July 2016 - December 2019

    Lead Series Development & Optimisation af a New Drug Against Active and Latent Tuberculosis.

    MEDICAL RESEARCH COUNCIL (MRC)

    October 2011 - March 2014

    Sorption and reactivity in flexible amino acid-based nanoporous materials

    ENGINEERING & PHYSICAL SCIENCES RESEARCH COUNCIL (EPSRC)

    April 2008 - October 2011

    KEL09/13 - Molecular design and chemoinformatics: A combined approach to novel molecules

    ENGINEERING & PHYSICAL SCIENCES RESEARCH COUNCIL (EPSRC)

    December 2010 - March 2012

    Resistant Breaking Insecticides - Project New Pyrethroids

    BAYER CORPORATION (USA)

    December 2007 - December 2011

    Impact Acceleration Account - University of Liverpool 2012

    ENGINEERING & PHYSICAL SCIENCES RESEARCH COUNCIL (EPSRC)

    October 2012 - March 2017

    Bridging and accelerating the translation of novel scientific findings for health and wealth gain

    MEDICAL RESEARCH COUNCIL (MRC)

    March 2014 - August 2015

    Metal-Bronsted Acid Cooperative Catalysis for Asymmetric Direct Reductive Amination

    ENGINEERING & PHYSICAL SCIENCES RESEARCH COUNCIL (EPSRC)

    September 2009 - June 2013

    A new drug target against Malaria

    LEVERHULME TRUST (UK)

    June 2006 - May 2009

    Adaptable Porous Materials

    ENGINEERING & PHYSICAL SCIENCES RESEARCH COUNCIL (EPSRC)

    July 2012 - March 2016

    Positive Allosteric Modulators of Strychnine-Sensitive Glycine Receptors – A New Concept in Treating Chronic Pain

    MEDICAL RESEARCH COUNCIL (MRC)

    September 2012 - February 2015

    Research Collaborations

    Prof. Paul O'Neill

    Internal

    Covers a range of medicinal chemistry and chemical biology areas focused on malaria, TB and filariasis.

    https://www.liverpool.ac.uk/chemistry/research/medicinal-chemistry/

    Prof. S. Ward

    External: Liverpool School of Tropical Medicine

    Covers a range of medicinal chemistry and chemical biology areas focused on malaria, TB and filariasis.

    https://www.liverpool.ac.uk/chemistry/research/medicinal-chemistry/

    Prof. G. Biagini

    External: Liverpool School of Tropical Medicine

    Covers a range of medicinal chemistry and chemical biology areas focused on malaria and TB.

    https://www.liverpool.ac.uk/chemistry/research/medicinal-chemistry/

    Prof. Matt Rossiensky

    Internal

    Protein inspired dynamic porous crystals

    Dr A. Odom

    External: University of Washington, St Louis

    Targeting Isoprenoid Biosynthesis to Treat Human Malaria

    Prof. M. Leuwer

    Internal

    Positive Allosteric Modulators (PAMS) of Strychnine-Sensitive Glycine Receptors - A New Concept in Treating/Preventing Chronic Pain

    Prof. R. Sutton

    Internal

    Targeting Cyclophilin D to Treat Pancreatitis

    Prof. Lu-Yun Lian

    Internal

    Protein:protein interactions and Cylophilins as a drug target

    Prof. Dave Adams

    External: University of Glasgow

    Predicting gelation properties

    Dr. A. Carnell

    Internal

    Targeting protein:protein interactions

    Prof. Jianliang Xiao

    Internal

    Modelling reactions