Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

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

40
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...
40
One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation01:24

One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation

385
This lesson introduces two critical methods in pharmacokinetics, the Wagner-Nelson and Loo-Riegelman methods, used for estimating the absorption rate constant (ka) for drugs administered via non-intravenous routes. The Wagner-Nelson method relates ka to the plasma concentration derived from the slope of a semilog percent unabsorbed time plot. However, it is limited to drugs with one-compartment kinetics and can be impacted by factors like gastrointestinal motility or enzymatic degradation.
On...
385
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.1K
VSEPR Theory for Determination of Electron Pair Geometries
34.1K
Calibration Curves: Linear Least Squares01:20

Calibration Curves: Linear Least Squares

1.2K
A calibration curve is a plot of the instrument's response against a series of known concentrations of a substance. This curve is used to set the instrument response levels, using the substance and its concentrations as standards. Alternatively, or additionally, an equation is fitted to the calibration curve plot and subsequently used to calculate the unknown concentrations of other samples reliably.
For data that follow a straight line, the standard method for fitting is the linear...
1.2K
Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

1.4K
Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
1.4K
Routh-Hurwitz Criterion II01:19

Routh-Hurwitz Criterion II

182
In the application of the Routh-Hurwitz criterion, two specific scenarios can arise that complicate stability analysis.
The first scenario occurs when a singular zero appears in the first column of the Routh table. This situation creates a division by zero issues. To resolve this, a small positive or negative number, denoted as epsilon (∈), is substituted for the zero. The stability analysis proceeds by assuming a sign for ∈. If ∈ is positive, any sign change in the first...
182

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Autoencoding-Assisted Quantum Cloning Machine.

Entropy (Basel, Switzerland)·2026
Same author

A Near Black Box Parameter Optimizer for NDDO-Descendant Semiempirical Methods: Demonstrations for MNDO and AM1.

The journal of physical chemistry. A·2025
Same author

GBS-Assisted Quantum Unsupervised Machine Learning on a Universal Programmable Integrated Quantum Chip.

Research (Washington, D.C.)·2025
Same author

Toward Quantum Federated Learning.

IEEE transactions on neural networks and learning systems·2025
Same author

Large-scale photonic network with squeezed vacuum states for molecular vibronic spectroscopy.

Nature communications·2024
Same author

Recent progress in quantum photonic chips for quantum communication and internet.

Light, science & applications·2023
Same journal

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model.

Journal of chemical theory and computation·2026
Same journal

Generalizable Protein Folding Pathway Exploration with DA2-GRASP: Extending Beyond Miniproteins.

Journal of chemical theory and computation·2026
Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computation·2026
Same journal

Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture.

Journal of chemical theory and computation·2026
Same journal

Extending the MARTINI 3 Coarse-Grained Force Field to Polypeptoids.

Journal of chemical theory and computation·2026
Same journal

Statistical Mechanics of Density- and Temperature-Dependent Potentials: Application to Condensed Phases within GenDPDE.

Journal of chemical theory and computation·2026
查看所有相关文章

相关实验视频

Updated: Jun 4, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.1K

对NDDO-后代半经验模型的几何校正的二次优化算法.

Adrian Wee Wen Ong1, Steve Yueran Cao1, Leemen Chee Yong Chan1

  • 1Centre for Quantum Technologies, National University of Singapore, Singapore 117543, Singapore.

Journal of chemical theory and computation
|December 18, 2024
PubMed
概括
此摘要是机器生成的。

这项研究挑战了关于精确几何优化对于半经验方法是不必要的假设. 它引入了几何纠正的导数,改善了NDDO后代方法的参数优化.

更多相关视频

Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements
10:22

Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements

Published on: September 7, 2019

8.2K
Experimental and Data Analysis Workflow for Soft Matter Nanoindentation
13:04

Experimental and Data Analysis Workflow for Soft Matter Nanoindentation

Published on: January 18, 2022

3.8K

相关实验视频

Last Updated: Jun 4, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.1K
Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements
10:22

Split Point Analysis and Uncertainty Quantification of Thermal-Optical Organic/Elemental Carbon Measurements

Published on: September 7, 2019

8.2K
Experimental and Data Analysis Workflow for Soft Matter Nanoindentation
13:04

Experimental and Data Analysis Workflow for Soft Matter Nanoindentation

Published on: January 18, 2022

3.8K

科学领域:

  • * 计算化学 计算机化学
  • * * 量子化学 量子化学
  • * 理论化学 理论化学

背景情况:

  • *半经验量子化学方法,特别是那些从忽视二原子差异重叠 (NDDO) 方程下来的方法,被广泛用于分子建模.
  • * 一个常见的做法是优化方法参数而没有严格的几何优化,可能会影响准确性.
  • *这些方法的准确性在很大程度上取决于它们的参数化质量.

研究的目的:

  • * 严格评估 NDDO 后代半经验方法的参数优化可以在没有精确的几何优化的情况下进行的假设.
  • * 开发和介绍用于分析评估分子性质的几何校正导数的方程.
  • * 证明这些导数在改进参数化策略中的实用性.

主要方法:

  • * 对分子性质的几何校正衍生物进行详细的理论分析.
  • * 实现对二原子差异重叠 (MNDO) 的修改忽略,用于计算第一和第二导数.
  • *这些衍生物的应用,从PM7训练集中重新参数化了1113个CHNO分子的子集.

主要成果:

  • * 该研究提供了对几何优化对参数化的影响的详细评估.
  • * 导出并实现了几何校正衍生物的分析方程.
  • *使用新方法进行的再参数化与PMx方法的标准PARAM程序相比显示出了改善.

结论:

  • *精确的几何优化对于准确参数化NDDO后代半经验方法至关重要.
  • * 开发的几何校正衍生方法为参数优化提供了更强大的方法.
  • * 这项工作有助于开发更准确,更可靠的计算化学半经验模型.