Teitl: A computational study exploring the molecular basis of anaesthesia
Arianwyr
Engineering and Physical Sciences Research Council
Prif Ymchwiliwr
Cyd-Ymchwilwyr
De Leeuw, Nora
Manylion y Prosiect
Dyddiad dechrau: 02.04.2018
Dyddiad gorffen: 31.03.2022
Crynodeb
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.
Setiau Data Cysylltiedig
- 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)