Computational Modelling Group

Medicine

The Medicine tag covers all projects that are carried out in cooperation with the Faculty of Medicine.

For queries about this topic, contact Alexandra Diem.

View the calendar of events relating to this topic.

Projects

A Mathematical Analysis of the Driving Force of Perivascular Drainage in the Brain

Giles Richardson, Roxana-Octavia Carare (Investigators), Alexandra Diem

The observation that solute drainage in the brain occurs in the reverse direction of the blood flow has for a long time been puzzling for researchers. We developed a simple analytical model that can explain this reverse drainage of solutes and has potential implications for the development of treatment for Alzheimer's Disease.

Can we calculate the pKa of new drugs, based on their structure alone?

Chris-Kriton Skylaris (Investigator), Chris Pittock, Jacek Dziedzic

The pKa of an active compound in a pharmaceutical drug affects how it is absorbed and distributed around the human body. While there are various computational methods to predict pKa using only molecular structure data, these tend to be specialised to only one class of drug - we aim to generate a more generalised prediction method using quantum mechanics.

Preventing Alzheimer's Disease: A Multiphysics Simulation Approach

Neil Bressloff, Giles Richardson, Roxana-Octavia Carare (Investigators), Alexandra Diem

Experimental research has identified the causes of many diseases, such as Alzheimer's Disease. However, finding an effective treatment is very cost- and time-intensive and sacrifices many animals and does not guarantee success. In this PhD project, we investigate the driving force of solute drainage in the brain using multiphysics simulations in order to identify possible ways of preventing dementia.

Simulation of biological systems at long length and distance scales

Jonathan Essex (Investigator), Kieran Selvon

This project aims to shed light on cell membrane mechanisms which are difficult to probe experimentally, in particular drug permiation across the cell membrane. If one had a full understanding of the mechanism, drugs could be designed to target particular embedded proteins to improve their efficacy, the viability of nano based medicines and materials could also be assessed, testing for toxicity etc.

People

Neil Bressloff
Professor, Engineering Sciences (FEE)
Jonathan Essex
Professor, Chemistry (FNES)
Giles Richardson
Reader, Mathematics (FSHS)
Roxana-Octavia Carare
Senior Lecturer, Medicine (FM)
Nicholas Sheron
Senior Lecturer, Medicine (FM)
Jane Gibson
Lecturer, Biological Sciences (FNES)
Chris-Kriton Skylaris
Lecturer, Chemistry (FNES)
Jacek Dziedzic
Research Fellow, Chemistry (FNES)
Roxana Aldea
Postgraduate Research Student, Mathematics (FSHS)
Alexandra Diem
Postgraduate Research Student, Engineering Sciences (FEE)
Chris Pittock
Postgraduate Research Student, Chemistry (FNES)
Kieran Selvon
Postgraduate Research Student, Engineering Sciences (FEE)