酶-aZIF的底物反应扩散计算模型

本数据集包含了关于三种不同的酶固定于无定形金属有机骨架或者晶态ZIF-8之后底物经过两种材料的孔穴扩散进入材料中并与酶相接触并使浓度逐步达到稳态的浓度-时间-空间（径向）三元模拟图像及相应实现代码。本数据集为对纳米材料在微观及短时内（微纳秒级别）的描述，并为了方便比较，模型假设具有一定的理想型。整体模型采用Maxwell-Stephen方程描述底物的传质扩散过程并采用经典米氏方程描述酶催化过程，将整体模型转为求解偏微分方程的问题，借助matlab的偏微分方程求解工具包进行求解。数据集提供了相应代码。本数据集大小约为1Mb。

This dataset contains three-dimensional (radial-direction) concentration-time-space simulation images and corresponding implementation codes, which depict the process where substrates diffuse through the pores of two porous materials—amorphous metal-organic frameworks and crystalline ZIF-8—with three distinct enzymes immobilized on these materials, enter the materials, make contact with the immobilized enzymes, and gradually reach a steady-state concentration. This dataset characterizes the microscale and short-timescale (micro- to nanosecond-scale) behaviors of nanomaterial-supported enzymatic systems, and the model adopts certain idealized assumptions to facilitate comparative studies. The overall modeling framework uses the Maxwell-Stefan equation to describe the mass transfer and diffusion of substrates, and the classical Michaelis-Menten equation to simulate enzymatic catalytic processes. The entire problem is formulated as a partial differential equation (PDE) solving task, which is solved via MATLAB's built-in PDE toolbox. The dataset also provides the relevant implementation codes, with a total size of approximately 1 Mb.

搜集汇总

背景与挑战

背景概述

该数据集提供了酶固定在金属有机骨架材料中后底物反应扩散的计算模型，包含浓度-时间-空间的模拟图像和实现代码。模型基于Maxwell-Stephen方程和米氏方程，通过Matlab求解偏微分方程，描述了微纳秒级别的扩散与催化过程。