Title: Predicting the membrane permeability of fentanyl and its analogues by molecular dynamics simulations - data
Citation
Faulkner C, de Leeuw NH (2021). Predicting the membrane permeability of fentanyl and its analogues by molecular dynamics simulations - data. Cardiff University. https://doi.org/10.17035/d.2021.0132083584
This data is not currently available because: Intent to publish project results
Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence
Access Method: https://doi.org/10.17035/d.2021.0132083584 will take you to the repository page for this dataset, where you will be able to download the data or find further access information, as appropriate.
Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2021
Data format: .xlsx, .py, .in, .sh
Estimated total storage size of dataset: Less than 1 gigabyte
Number of Files In Dataset: 12
DOI : 10.17035/d.2021.0132083584
DOI URL: http://doi.org/10.17035/d.2021.0132083584
The data here provides the raw data for the calculation of free energy profiles, z-diffusion profiles and z-resistance profiles and the umbrella sampling histogram analysis, example input scripts for the simulations are also included. This raw data was generated with the Weighted Histogram Analysis Method (software freely available from http://membrane.urmc.rochester.edu/?page_id=126) and simulations were performed with the Amber18 molecular dynamics package (https://ambermd.org/). The data presented here shows how the analgesic/anesthetic fentanyl and three of its analouges (alfentanil, remifentanil, sufentanil) permeate through four different phospholipid membrane models (DOPC, POPC, DMPC, DPPC). The permeation into cell membranes is thought to be a crucial component of fentanyl anesthesia which is not well understood. By using enhanced sampling molecular dynamics simulations, we can study in atomic-level detail this process for the most commonly used fentanyl based opioid anesthetics and accurately predicit their permeability coefficients. Understanding how these drugs permeate into cell membranes will lead to a deeper understanding of fentanyl anesthesia and being able to accurately predicit of permeability coefficients will be useful for future drug design. Research results based upon these data are published at https://doi.org/10.1021/acs.jpcb.1c05438
Description
Related Projects
- A computational study exploring the molecular basis of anaesthesia (02/04/2018 - 31/03/2022)
