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Atomistic molecular dynamics simulations of propofol and fentanyl in phosphatidylcholine lipid bilayers - data

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posted on 2024-09-18, 10:44 authored by Christopher FaulknerChristopher Faulkner, D Santos-Carballal, DF Plant, NH de Leeuw

The data here provides the raw data for the calculations of radial distribution functions, hydrogen bond analysis, lateral lipid diffusion and lipid tail order parameters. This raw data was generated using tools from the CPPTRAJ analysis package which is freely available with the AmberTools program (https://ambermd.org/AmberTools.php). The data presented here shows how two drug molecules (propofol and fentanyl) alter the physical and mechanical properties of DOPC and DPPC lipid bilayers, and for the first time, how a general anesthetic and an opioid analgesic/anesthetic differ in their interactions with phospholipid membranes, by direct comparison. Understanding the differences between opioid and anesthetic interactions with phospholipid bilayers will lead to a more complete understanding of general anesthesia at the molecular level.  

Research results based upon these data are published at http://doi.org/10.1021/acsomega.0c00813


Funding

A computational study exploring the molecular basis of anaesthesia (2018-04-02 - 2022-03-31); Faulkner, Christopher. Funder: Engineering and Physical Sciences Research Council

DTP 2018-19 Cardiff University (2018-10-01 - 2023-09-30); Phillips, Rhian. Funder: Engineering and Physical Sciences Research Council

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