Title: A computational study exploring the molecular basis of anaesthesia
Funder
Engineering and Physical Sciences Research Council
Principal Investigator
Co-Investigators
De Leeuw, Nora
Project Details
Start date: 02/04/2018
End date: 31/03/2022
Abstract
This project aims to 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. We also aim to 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.
Related Datasets
- Atomistic molecular dynamics simulations of propofol and fentanyl in phosphatidylcholine lipid bilayers - data (2020)
- In silico studies of the interactions between propofol and fentanyl using gaussian accelerated molecular dynamics - data (2020)
- Modulation of the Gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study - data (2019)
- Predicting the membrane permeability of fentanyl and its analogues by molecular dynamics simulations - data (2021)
