Files to perform and analyze Brownian dynamics simulations to study the diffusion of small molecules in crowded environments

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

Related Organizations

Heidelberg Institute for Theoretical Studies
Germany

Impact byBIP!

	selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	0
	popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.	Average
	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Average