Techniques
Bioinformatics
Molecular Dynamics Simulations
Molecular Modelling
High Performance Computing
Machine Learning
Docking
Free Energy Calculations
Research Areas
Molecular and Structural Biophysics
Membrane Proteins
Designer Drugs
New psychoactive substances (NPS)
Computational Biomedicine
Computational and Systems Genomics
The research conducted in our group involves the integration of in silico computational methods with experimental designs to determine the structural and dynamic properties of molecular-level interactions.
One current theme centres on investigating the molecular mechanisms that underlie the function of the dopamine transporter (DAT). This work is divided into two main areas of inquiry:
Understanding the binding specificity and mechanisms triggered by various ligands and drugs of abuse in DAT, in comparison and in relation to the binding of its substrate, dopamine; and
Exploring the effects of de novo genetic variations in DAT, which have been identified as risk factors in neurological diseases. (collaboration with Prof Harel Weinstein and Dr George Kheleshvilli (Cornell))
The biomedical endpoints of our research are focused on understanding the mechanisms of neurotransmission in both health and disease, as well as the underlying mechanisms of drug abuse.
Other current and ongoing work where in silico models have in vitro/in vivo relevance includes:
Exploring Enzymes Through Computational Engineering - collaboration with Dr Ronan McCarthy (Brunel University) and Dr Alesandro Pandini (Brunel University).
An Interdisciplinary Approach Towards Antimicrobial Resistance - collaboration with Dr Ronan McCarthy (Brunel University).
Exploration and Design of Novel Inhibitors Targeting SET: A Potential Therapeutic Intervention in Acute Myeloid Leukaemia - collaboration with Dr Maria Esposito (Uni of Surrey) and Dr Yolanda Calle-Patino (Uni of Roehampton).
Exploring the Structural Dynamics of Reproductive Receptors - collaboration with Prof Shozeb Haider (UCL).
Predictive Functional Profiling of Gut Microbiome: Unraveling Molecular Mechanisms and Clinical Outcomes using Machine Learning - collaboration with Dr Adele Costabile (Uni of Roehampton) and Dr Piril Hepsomali (Reading Uni).
Molecular Dynamics Analysis of Fetal Membrane Lipid Composition - collaboration with Dr Simon Dyall (Uni of Roehampton).