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Updated: May 21, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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使用贝叶斯黑盒优化对属性特定的可极化高斯多极水模型进行自动化改进

Yongxian Wu1, Qiang Zhu1, Zhen Huang1

  • 1Departments of Chemical and Biomolecular Engineering, Molecular Biology and Biochemistry, Materials Science and Engineering, and Biomedical Engineering, University of California, Irvine, Irvine, California 92697, United States.

Journal of chemical theory and computation
|March 20, 2025
PubMed
概括

准确的水模型对于生物分子模拟至关重要. 一个新的可极化高斯多极 (pGM) 水模型,使用自动机器学习进行了优化,显著提高了模拟的准确性和效率.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

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

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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.
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When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
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