从计算机模拟中精确估计扩散系数及其不确定性

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Updated: Jun 2, 2025

A Method for Determination and Simulation of Permeability and Diffusion in a 3D Tissue Model in a Membrane Insert System for Multi-well Plates
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A Method for Determination and Simulation of Permeability and Diffusion in a 3D Tissue Model in a Membrane Insert System for Multi-well Plates

Published on: February 23, 2018

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Andrew R McCluskey1,2,3, Samuel W Coles4,5, Benjamin J Morgan4,5

  • 1Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, U.K.

Journal of chemical theory and computation
|January 14, 2025
PubMed
概括

这项研究引入了一种新方法,用于从分子动力学模拟中准确估计自扩散系数 (D*). 该方法提高了统计效率,并为D*值提供可靠的不确定性估计.

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