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Updated: Jul 10, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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分子自由能量,速率和机制来自数据效率路径采样模拟

Gianmarco Lazzeri1,2, Hendrik Jung2,3, Peter G Bolhuis4

  • 1Frankfurt Institute for Advanced Studies, Frankfurt am Main, 60438, Germany.

Journal of chemical theory and computation
|November 21, 2023
PubMed
概括

本研究介绍了一种用于机器学习引导路径采样的新算法. 它有效地计算分子机制,自由能量和复杂事件的速率,克服模拟时间尺度的限制.

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相关概念视频

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

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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