Jove
Visualize
联系我们

相关概念视频

Molecular Models02:00

Molecular Models

38.2K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.2K
The Equilibrium Binding Constant and Binding Strength02:18

The Equilibrium Binding Constant and Binding Strength

12.9K
The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
12.9K

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

SeQuant framework for symbolic and numerical tensor algebra. I. Core capabilities.

The Journal of chemical physics·2026
Same author

SAP-X2C: Optimally-Simple Two-Component Relativistic Hamiltonian with Size-Intensive Picture Change.

Journal of chemical theory and computation·2026
Same author

Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets.

Journal of chemical theory and computation·2025
Same author

Toward a Balanced Description of Ground and Excited States with Transcorrelated F12 Methods.

Journal of chemical theory and computation·2025
Same author

Implementation of McMurchie-Davidson Algorithm for Gaussian AO Integrals Suited for SIMD Processors.

The journal of physical chemistry. A·2025
Same author

Slimmer Geminals For Accurate F12 Electronic Structure Models.

Journal of chemical theory and computation·2025
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

相关实验视频

Updated: Jun 18, 2025

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
05:57

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Published on: April 26, 2024

357

复习Kohn-Sham密度函数的文物,用于生物模拟.

Samuel A Slattery1, Jaden C Yon1, Edward F Valeev1

  • 1Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States.

Journal of chemical theory and computation
|July 31, 2024
PubMed
概括

在Kohn-Sham密度函数理论 (KS DFT) 中的自我相互作用错误导致蛋白质中的非物理电荷移位,导致模拟失败. 一些范围分离的混合功能可以减轻这个问题,但建议对所有KS DFT应用程序保持谨慎.

科学领域:

  • 计算化学计算化学
  • 量子化学 是一个量子化学.
  • 生物分子模拟技术

背景情况:

  • 大致的Kohn-Sham (KS) 密度函数理论 (DFT) 函数遭受自我相互作用错误 (SIE).
  • 在蛋白质模拟中,SIE会导致非物理电荷移位/分离.
  • 这种移位导致消失的HOMO-LUMO差距,不正确的能量光谱和解决器故障.

研究的目的:

  • 为了研究蛋白质的KS DFT模拟中的非物理电荷移位问题.
  • 分析这种电荷移位的起源和特征.
  • 探索潜在的解决方案和功能选择,以减轻SIE引发的错误.

主要方法:

  • 利用一个强大的准牛顿自相一致场 (SCF) 解决器来获得准确的解决方案.
  • 分析了使用来自密度矩阵差异 (哈特里-福克与KS) 的自然变形轨道的电荷移位.
  • 在模型系统 (氨基酸对) 上评估了各种DFT函数 (半局部,混合,范围分离的混合) 的性能.

主要成果:

  • 充电移位可以发生在充电和中性碎片之间,而不仅仅是充电的碎片.
  • 分子碎片的非物理福克运算子特异光谱被确定为消失差距和SCF融合问题的原因.
  • 一些范围分离的混合功能部分减少了移位,而半局部和标准混合物没有.

更多相关视频

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

12.8K
Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

2.2K

相关实验视频

Last Updated: Jun 18, 2025

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
05:57

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Published on: April 26, 2024

357
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

12.8K
Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

2.2K
  • 对于易受SIE影响的函数存在非Aufbau解决方案,但它们不稳定.

    • 结论:

    • 在蛋白质的KS DFT模拟中,非物理电荷移位是一个重要的问题.
    • 仔细选择DFT功能和意识到潜在的文物是至关重要的.
    • 用户应注意小/消失的HOMO-LUMO差距和KS DFT中的非典型SCF收.