Dr James Smith

Dr James Smith


Dr James Smith joined the Chemistry & Biochemistry Section in the School of FS&N in September 2016 as a Lecturer in Biochemistry (in Metabolic & Biophysical Modelling). Previously, he was an MRC Senior Investigator Scientist  in Metabolomics at the MRC Human Nutrition Research Elsie Widdowson Laboratory, Cambridge and a Lecturer for the BBSRC-MRC-funded SysMIC doctoral training course in advanced quantitative skills for biosciences, at UCL and Birkbeck College London. For many years, he was an Affiliated Lecturer and research supervisor in computational biology at the Dept of Applied Mathematics & Theoretical Physics, University of Cambridge.  

James obtained his PhD in Pharmacology and Computer-aided Drug design. Postdoctoral research positions followed  the Departments of  of Chemistry, MRC Centre for Protein Engineering and  Biochemistry at the University of Cambridge, UK. He has held research Fellowships in Germany at the University of Erlangen-Nuremberg and obtained a prestigous Wolkswagen Foundation Research Fellowship at Jacobs University Bremen.


  • PGT Tutor & PGT Admissions

Research interests

James Smith’s research focuses on aspects of computer-aided drug design. He has a particular interest in molecular recognition questions involving in ligand-protein and protein-protein interactions in signalling and metabolic pathways.

<h4>Research projects</h4> <p>Any research projects I'm currently working on will be listed below. Our list of all <a href="https://environment.leeds.ac.uk/dir/research-projects">research projects</a> allows you to view and search the full list of projects in the faculty.</p>


  • PhD Computer-aided Drug Design (Cantab)
  • BSc (Hons) Biological Sciences (University of Leicester)

Professional memberships

  • Society for Mathematical Biology
  • Quantitative Systems Pharmacology Network
  • British Biophysical Society
  • Society for Natural Sciences (UK)
  • British Pharmacological Society (London)
  • Biochemical Society (London)
  • Nutrition Society (London)

Student education

Dr James Smith supervises PhD students and Early Career Researchers. He is enthusiastic to hear from finishing PhD students or postdoctoral researchers interested in preparing career development fellowships in computational biology or chemistry. Please enquire by email, attaching a CV and with  information on the deadlines for particular funding calls to apply to. Final year undergraduates or international Masters students are also invited if to discuss potential future projects. Previous members of the group have been funded by the Rank Prize Funds, Wellcome Trust (London), DEFRA(UK Gov), UKRI EPSRC & BBSRC and the EU. International applicants have applied to the Human Frontier Science Program (HFSP), Diabetes UK, Royal Society and São Paulo Research Foundation (FAPESP) for funding.  

Present & past research group at the University of Leeds

  • C Zhang, SA Chen (2023) MSc – Investigating the  metabolon of redox enzymes (specifically dehydrogenases) and the impact of mutations on variants on protein-protein interaction partners.

  • NT Johnson (2023) MSc  Jointly supervised by Amie Lister – Development of an extraction and isolation protocol  for determining  the surface charge and buffering characteristics of  soluble plant proteins.

  • Co-supervising Isaac Noble EPSRC-funded PhD student (2022 – present) supervised by Helen Chappell – Computational modelling of bacterial biofilm permeability and the design of novel antimicrobial therapeutics.

  • Dr Bhaveshkumar N Bharatiya  (2021 – 2022)  Deutsches Elektronen Synchrotron (DESY) Hamburg, Germany – Understanding molecular interactions within model membranes and their impact on bioadhesion and antimicrobial resistance.

  • J Chen, S Li, X Lin & Y Huang (2022) MSc jointly supervised with Lijing Ke – Tri-partite network descriptions of natural product chemistry from Traditional Chinese Medicine ingredients, their recognised protein targets and roles in symptoms of long-COVID syndrome.

  • G Sergalyte (2021 – 2022) MSci with Helen Chappell and Riannon Morris – DFT modelling of kidney microtubular urinary metabolite fragments with calcium oxalate.

  • T Ensor (2021 – 2022) BSc with Mark Hopkins – Bayesian cluster analysis of psychometric indicies to indicate mis-reporting in cohorts returning self-reported dietary assessments of their own energy intake.

  • H Panesar, S Yuan & Y Wang (2021) MSc – Tri-partite network descriptions of natural product chemistry from Traditional Chinese Medicine ingredients, their recognised protein targets and roles in  symptoms of long-COVID syndrome.

  • Y Jiang (2021) MSc – Functional analysis and mathematical modelling of continuous glucose measurement time series from Type 1 diabetics. 

  • Y Zhang (2021) MSc – Data analyses of breast milk fatty acid profile distributions under JASP. 

  • Dr Iosifina Sampson Wellcome Trust ISSF Discipline Hopping Research Fellow  (2021 – present) with Richard Bayliss & Lucy Stead – Bio-modelling of EML4-ALK V3 binding sites and its resistance signalling in NSCLC cells.

  • R Chauhan (2020 – 2021) MSci – Integrity of Tight Junction affected by fat-soluble vitamins in the gut.

  • L Donaghy  (2020 – 2021) BSc – Understanding spatial and temporal alterations to the gut Mmicrobiome and the Impact on inter-species interactions.

  • A  Blick (2020 – 2021)  BSc – Analysis of individual dietary patterns and food intake and the misreporting when carrying out self-reported dietary assessments.

  • J Wills (2020 – 2021)  BSc – Analysis of historical trends of child-stunting with crop yield and rainfalls in Kenya. 

  • I Blicknall (2020 – 2021)  BSc & P Chalmers (2020 – 2021)  MSci – Analysis of de novo lipogenesis-associated TAG lipid abundances between organs. 

  • X Shen (2020) MSc – Polysaccharide organisation of marine biofilms, understanding the physicochemical constraints for the design of repellent surfaces for culinary use.

  • S Wu (2020) MSc with Rhiannon Morris – Thiol drugs in cystine stones treatment.

  • P Zhang (2020) MSc – Assessment of  HbA1c measurements by statistical component modelling and clustering of blood pressure measurements.

  • M Li (2020) MSc – Discussing uncertainties in OGTT and CGM in the third trimester of pregnancy.

  • K Zhang (2020) MSci with Nienyun Sharon Hsu and Yaowei Xun – Structural Bioinformatics: binding sites of oncogenic fusion proteins of non-small cell lung cancer.

  • T Liu & CW Chan (2019 – 2020) BSc – Statistical component modelling and clustering of blood pressure measurements.

  • O Taylor (2019 – 2020) MSci – A re-assessment of unsupervised clustering of retrospective early gestational diabetes and OGTT clinical data. 

  • E Wong (2019 – 2020) BSc with Nienyun Sharon Hsu  – Computer-aided drug design of peptide inhibitor binding to targets in basal-like breast cancer.

  • Y Jiang (2019 – 2020) BSc (Nanjing Tech University Study Abroad Programme)  with Yuwei Li – Computational Systems Biochemistry: cyclic and feed-forward motif behaviour from flux patterns of anaplerotic metabolic reactions in Escherichia coli.

  • O Taylor (2019) MSci (International) (3rd year Rank Prize Award (declined), Wellcome Trust-funded Summer Studentship)  – Unsupervised multivariate analysis of early GDM clinical biomarkers. 

  • Y Xun (2019) MSc with Nienyun Sharon Hsu – Molecular docking of SHC domains to short linear motifs from intrinsically disordered regions in proteins related to intracellular signalling. 

  • J Shu (2019) MSc with Yuwei Li –  Ecological Modelling for exploring Microorganism and Cellular Interactions.

  • A Shen (2019) MSc – Systematic review of coagulation biomarkers on early GDM. 

  • T He (2019) MSc – Systematic review of the hepatic and trace element biomarkers on early GDM. 

  • Y Zhang (2019) MSc – Systematic review of the thyroid and anaemia biomarkers on early GDM. 

  • Rhiannon Morris, EPSRC-funded PhD student (2019 – 2023)   jointly supervised by Helen Chappell – First Principles DFT and molecular dynamics modelling of organic-inorganic interactions contributing to crystal nucleation of kidney stones. (Four years from interview to completion)

  • Co-supervised Oliver Hills PhD student (2019 – 2022) supervised by  Helen Chappell – First Principles DFT and molecular dynamics modelling of a Mucoid Pseudomonas aeruginosa Biofilm Extracellular Matrix.

  • H Tong (2018 – 2019) BSc with Helen Chappell – Modelling interactions of aflatoxins and their metabolites with calcium phosphate.

  • G Gornall (2018 – 2019) BSc with Helen Chappell  – Water activity and hydration shells of polyphenols.

  • S Holmes (2018 – 2019) BSc with Yuwei Li – Rock-paper-scissor dynamics: development of a cellular automaton model for interacting bacterial colonies.

  • L Potts (2018 – 2019) BSc with Matthew Campbell – Identification of  metabolic biomarker correlations in clinical data from early GDM.

  • K Daly (2018) BSc (Erasmus+ funded Project Student from DIT Dublin, Ireland) – Quantitative methods for exploring metabolomics:
    i) biostatistical methods for anthropometry landscape modelling according to dominant phospholipids in circulating lymphocytes. 
    ii) unsupervised machine learning pattern recognition to characterise physiological biomarkers indicative of gestational diabetes in the first trimester. 

  • L Yeo (2018) MSc – Phase I metabolic prediction of xenobiotics. A comparison of hydroxylations by CYP2D6 and CYP2C9 predicted using SPORCalc.

  • Y Li (2018) MSc with Nienyun Sharon Hsu – Identification of functional motifs from GAB1 intrinsically disordered regions and an assessment of their stabilising interactions with SHC binding domains.

  • W Zhou (2018) MSc with Nienyun Sharon Hsu  – Characterising PPI binding motifs in intrinsically disordered regions used by KIT protein signalling, for peptidomimetic drug target discovery in signalling protein aggregates in breast cancer. 

  • Yuwei Li PhD student (2018 – present) jointly supervised with Francisco M. Goycoolea  – Synthetic biology of community quorum sensing strains in Escherichia coli

  • John W Holden DEFRA & University of  Newcastle co-funded PhD student (2018 – 2022) jointly supervised with Nick Parker & Andrew Baggaley (Newcastle),  Sam Grant (DEFRA) and  Melvin Holmes & Rammile Ettelaie (Leeds) – Modelling spatio-temporal tree disease epidemics in Great Britain.

  • Z Ma (2017) MSc with Nienyun Sharon Hsu – Molecular recognition of isosterol and triterpenoid-based ligand-binding constraints to inform structure-based drug design.

  • D Wu (2017) MSc with Nienyun Sharon Hsu  – Identification of potential drug targets from hub-associated motifs from transcription factor networks, found in basal (triple-negative) breast cancer patients. 

  • H Tong (2017) MMath (3rd Year) with Jianhua Wu (University of Leeds & EPSRC-funded Summer Studentship) –  Canonical correlation analyses and  combinatorial composition analysis of acyl abundance in phospholipids and  tri acylglycerols, derived from large scale lipidomics. 

  • M  Liu (2017) MSc with Nienyun Sharon Hsu – Discrimination of Her2 and Luminal type patients: A breast cancer patients revealed by hierarchical clustering of nuclear receptor expression patterns.

  • W Pan (2017) MSc with Helen Chappell and Denise Li  – Explicit solvent molecular modelling.  Hydrogen-bonding networks determined from conformational sampling of MD-generated conformation ensembles (with AMBER) followed by geometry optimisation with DFT (with CASTEP). 

  • ​​Nienyun Sharon Hsu PhD student (2017 – 2021) and co-supervised by Iosifina Sampson ​​​​​​ and  Richard Bayliss –  Revealing Putative Drug Targets for Basal-Like Breast Cancer.  Visiting Research Fellow in Structural Bioinformatics (from U Sheffield, 2021 – 2022).​ 

  • A  Ackroyd (2016 – 2017) BSc with Alan Mackie – Time-dependent correlation clustering analysis to reveal coherence between self-reported satiety with physiological  data collected from lateral MRI imaging and circulating blood biomarkers linked to gastric emptying.

  • A  Bawden (2016 – 2017) BSc – 2D machine learning stratification of fat lipid biomarkers, useful for molecular epidemiology and fish-oil intervention studies.

  • M Harland (2016 – 2017) BSc with David Hauton  – Regressing cardiac QT and RR interval signals to both logarithmic and parabolic models to determine  the accuracy of QTc interval changes during cardiovascular exercise and nitrate supplementation.

  • Ahmed M Ibrahim (2016 – present) Independent Researcher, Mansoura, Dakahlia, Egypt. – Game theoretic consideration of transgenic bacteria in the human gut microbiota as a pro-biotic prophylactic for metabolic syndrome 

Current postgraduate researchers

<h4>Postgraduate research opportunities</h4> <p>We welcome enquiries from motivated and qualified applicants from all around the world who are interested in PhD study. Our <a href="https://phd.leeds.ac.uk">research opportunities</a> allow you to search for projects and scholarships.</p>