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Updated: Jul 4, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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在GPU上的隐性溶剂分子模拟中,用于溶剂可访问表面积和衍生物的精确分析算法

Xin Cao1,2, Michelle H Hummel3, Yuzhang Wang4

  • 1Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY 11794, United States.

ArXiv
|February 5, 2024
PubMed
概括

dSASA提供了一种精确的几何方法,用于计算GPU上的溶剂可访问表面积 (SASA) 导数. 这种方法加速了分子动力学模拟,比CPU版本显示了显著的加速度.

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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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