Published August 2, 2022 | Version 2
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Files to perform and analyze Brownian dynamics simulations to study the diffusion of small molecules in crowded environments

Authors/Creators

  • 1. Heidelberg Institute for Theoretical Studies

Description

Files to perform and analyze Brownian dynamics (BD) simulations to study the diffusion of small molecules (quinacrine, doxorubicin, fluorescein, GSK3 inhibitor) in systems crowded with different protein crowders (myoglobin, bovine serum albumin, hen egg-white lysozyme).

The files were created to run BD simulations using Simulation of Diffusional Association (SDA) 7 software package version 7.2, available at:

https://mcm.h-its.org/sda/

For more details, please check the manuscript: "Diffusion of small molecule drugs is affected by surface interactions and crowder proteins", available at:
https://www.biorxiv.org/content/10.1101/2021.12.30.474528v2

Files

si-zenodo.zip

Files (1.9 GB)

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md5:8cddaf0393b47b6a1f4c5ce8ed3d7323
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Files to perform and analyze Brownian dynamics (BD) simulations to study the diffusion of small molecules (quinacrine, doxorubicin, fluorescein, GSK3 inhibitor) in systems crowded with different protein crowders (myoglobin, bovine serum albumin, hen egg-white lysozyme). The files were created to run BD simulations using Simulation of Diffusional Association (SDA) 7 software package version 7.2, available at: https://mcm.h-its.org/sda/ For more details, please check the manuscript: "Diffusion of small molecule drugs is affected by surface interactions and crowder proteins", available at: https://www.biorxiv.org/content/10.1101/2021.12.30.474528v2 (Handle)