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Updated: Jan 7, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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精密で効率的なNPTアンサンブル分子動態シミュレーション方法

Zilin Huang1, Lianqing Zheng2, Wei Yang1,2

  • 1Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, USA.

The Journal of chemical physics
|January 2, 2026
PubMed
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No abstract available in PubMed .

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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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