Data for the structural and molecular dynamics investigation of Chrysin interactions with four protein targets: AKT1, MAO-B, ERK2 (MAPK1), and ERK1 (MAPK3)

Published: 24 September 2026| Version 1 | DOI: 10.17632/9grk2db7nk.1
Contributors:
Luis Antonio Ramirez Contreras,
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Description

This dataset provides supporting computational data for the structural and molecular dynamics investigation of Chrysin interactions with four protein targets: AKT1, MAO-B, ERK2 (MAPK1), and ERK1 (MAPK3). The dataset comprises complementary files generated and used throughout the computational workflow, including chrysin density function theory (DFT) calculations, molecular docking coordinates, molecular dynamics simulation files (100-ns), and gmx_MMPBSA input files for binding free energy analysis.

Files

Steps to reproduce

These data are computationally derived and should be interpreted in conjunction with the associated manuscript. As a suggestion, read the README.txt file assigned to each of the main folders; these files provide the background for their contents.

Institutions

Categories

In Silico Study, Density Functional Theory, Molecular Dynamics, Molecular Docking

Licence