SHSSW photo shoot, November 2018
Nursing, Operating Department Practice (ODP) and Paramedic Science students.

Theory, Modelling and Drug Design research

Discover how our research identifies new drug molecules and improves drug design

Our research applies molecular modelling methods to a wide range of chemical and biological areas. Computer simulations are used to help solve the structure of complex catalytic materials, including both biological enzymes and solid-state catalysts. Modelling allows us to improve our understanding of these materials and design improved ones.

We also use a combination of theory and experiments to optimise the use of mesoporous and microporous materials for the controlled release of drugs. Our studies allow us to design an ideal carrier for specific drugs to enhance their efficacy. We also use range of modelling techniques to investigate the structure and properties of enzymes and proteins. In addition, we use computational high-throughput screening methods to identify new drug molecules for experimental investigation.


Current research topics

  • Drug Design
  • Solid-state Catalysis
  • Microporous Materials for Drug Delivery
  • Plastic degrading enzymes



  • Sussex Drug Discovery Centre, University of Sussex
  • Johnson Matthey
  • University of Bath
  • Unilever
  • University of St Andrews
A trimer of PET polymer docked in the active site of PETase

A trimer of PET polymer docked in the active site of PETase.

Publications highlights

Research groups

Our members

Paul Cox Portrait

Professor Paul Cox

Professor of Materials Chemistry

School of Pharmacy and Biomedical Sciences

Faculty of Science and Health

PhD Supervisor

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Susanna Maria Van Der Merwe Portrait

Dr Marisa Van Der Merwe

Interim Associate Dean (Academic)

School of Pharmacy and Biomedical Sciences

Faculty of Science and Health

PhD Supervisor

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Discover our areas of expertise

Theory, Modelling and Drug Design is one of areas of expertise in the Pharmacy, Pharmacology and Biomedical Sciences research area. Explore the others here.

Nanomaterials for Drug and Gene Delivery

We're helping to create targeted, safe and effective medicines to positively impact patients' lives.

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We develop novel technologies for disease diagnosis at an early pre-symptomatic stage using a synergistic combination of gold nanostructures and unique Raman spectroscopic techniques

Femtosecond Laser Ablation (LA) and Laser Induced Breakdown Spectroscopy (LIBS) system
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Biomaterials for tissue engineering

We work at developing products that will be used in the repair of damaged tissue, in particular cartilage, bone, tendons and muscles.

16th & 17th January 2019
Centre for Enzyme Innovation Bid
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Clinical Microbiology

We're researching how microbes can cause infectious diseases and benefit human health, and tackling antibiotic resistance by identifying new molecules in pathogenic microbes.

Microbiome rendering
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Interested in a PhD in Pharmacy, Pharmacology and Biomedical Sciences?

Browse our postgraduate research degrees – including PhDs and MPhils – at our Pharmacy, Pharmacology and Biomedical Sciences postgraduate research degrees page.