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相关概念视频

Model Approaches for Pharmacokinetic Data: Distributed Parameter Models01:06

Model Approaches for Pharmacokinetic Data: Distributed Parameter Models

96
Pharmacokinetic models are mathematical constructs that represent and predict the time course of drug concentrations in the body, providing meaningful pharmacokinetic parameters. These models are categorized into compartment, physiological, and distributed parameter models.
The distributed parameter models are specifically designed to account for variations and differences in some drug classes. This model is particularly useful for assessing regional concentrations of anticancer or...
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Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

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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
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Density00:56

Density

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Density is an important characteristic of substances, crucial in determining whether an object sinks or floats in a fluid. Its SI unit is kg/m3, and its cgs unit is g/cm3. The density of an object helps in identifying its composition, and also reveals information about the phase of the matter and its substructure. The densities of liquids and solids are roughly comparable, consistent with the fact that their atoms are in close contact. However, gases have much lower densities than liquids and...
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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

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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.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
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¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

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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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Pharmacokinetic Models: Comparison and Selection Criterion01:26

Pharmacokinetic Models: Comparison and Selection Criterion

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Physiological and compartmental models are valuable tools used in studying biological systems. These models rely on differential equations to maintain mass balance within the system, ensuring an accurate representation of the dynamic processes at play.
Physiological models take a detailed approach by considering specific molecular processes. They can predict drug distribution, metabolism, and elimination changes, providing a comprehensive understanding of how drugs interact with the body.
103

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相关实验视频

Updated: Jul 16, 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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通过使用密度函数理论创建不同的描述器数据集来提高贝叶斯优化的搜索性能.

Toshiharu Morishita1, Hiromasa Kaneko1

  • 1Department of Applied Chemistry, School of Science and Technology, Meiji University, 1-1-1 Higashi-Mita, Tama-ku, Kawasaki, Kanagawa 214-8571, Japan.

ACS omega
|September 18, 2023
PubMed
概括

从多个量子化学计算中平均分子描述符可以提高贝叶斯优化 (BO) 搜索性能. 这种方法提高了机密化合物的BO效率,而不需要大量的计算成本.

科学领域:

  • 计算化学的计算化学
  • 化学信息学 化学信息学
  • 药物发现 药物发现 药物发现

背景情况:

  • 分子描述符对于化学研究中的贝叶斯优化 (BO) 是至关重要的.
  • 访问诸如药品中间体之类的机密化合物的结构和描述数据具有挑战性.
  • 量子化学计算虽然具有信息性,但在计算上是密集的,特别是在确定稳定的结构和电子状态时.

研究的目的:

  • 为了提高贝叶斯优化 (BO) 对机密化合物的搜索性能.
  • 开发一种计算效率高的方法来生成分子描述符.
  • 调查描述器计算方法对BO性能的影响.

主要方法:

  • 使用密度函数理论 (DFT) 来计算分子描述符.
  • 计算描述符使用各种基本集和函数的组合.
  • 开发了一种方法,涉及多个描述符集的平均值.
  • 将这个平均描述器数据集应用于贝叶斯优化.

主要成果:

  • 与单个描述符集相比,平均化多个描述符集显著提高了BO搜索性能.
  • 增加了平均描述符集的数量导致了逐渐更好的BO搜索性能.
  • 开发的方法证明了相对较小的计算负载.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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结论:

  • 从多个DFT计算中平均化描述符是提高BO绩效的有效策略.
  • 这种方法为优化数据稀缺的机密组合提供了实际解决方案.
  • 这种方法可以让研究人员在量子化学计算方面没有深厚的专业知识.