Exploring the Molecular Basis of Anaesthesia

Lead Research Organisation: Cardiff University
Department Name: Chemistry

Abstract

General anaesthetics are used to render patients unaware and unresponsive to painful stimulation during surgical procedures. However, a complete understanding of how volatile anaesthetics produce general anaesthesia still remains elusive, and research continues to further our mechanistic understanding of molecular - site of action interactions. Experimental investigations into the actions and mechanisms of anaesthetic substances face several challenges and computational research could be instrumental in elucidating key interactions at the molecular level. Recent research suggests that the shape, elemental composition, and electronic properties of molecules play a crucial role in the anaesthetic mode of action.
In this project, working together with AWE scientists, the student will develop and employ state-of-the-art computational chemistry methods to investigate the electronic structure and geometrical parameters of a range of anaesthetic substances to gain a fundamental understanding of their mode of action, based on their physical and chemical properties, in a realistic metabolic environment. The student will also explore the interactions between the cell receptor and the anaesthetic molecules to investigate the chemical and thermodynamic properties of binding to key structural sites of functional inhibition.
The research will require the use of a mixture of computer modelling techniques, i.e. forcefield, conventional and linear scaling DFT, QM embedded methods, and ab initio molecular dynamics, to be carried out on a variety of high performance computing (HPC) platforms, including HPC Wales, AWE's unclassified computing clusters, and the UK national HPC service Archer.

Publications

10 25 50

Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/R512503/1 01/10/2017 30/09/2021
2019418 Studentship EP/R512503/1 01/04/2018 31/03/2022 Christopher Faulkner