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Updated: Jun 23, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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用于贝叶斯不确定性的采样算法的评估分子动力学力场量化分子动力学的量化力场

Abhishek T Sose1, Troy Gustke1, Fangxi Wang1

  • 1Department of Chemical Engineering, Virginia Tech, Blacksburg, Virginia 24060, United States.

Journal of chemical theory and computation
|June 26, 2024
PubMed
概括

新贝叶斯方法改善了分子动力学模拟. 与传统技术相比,集成切片采样 (ESS) 和关联不变集成采样 (AIES) 为力场参数提供了更高的精度和不确定性量化.

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Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
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