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

Comparison Between Electrical And Gravitational Forces01:24

Comparison Between Electrical And Gravitational Forces

2.7K
There are four fundamental forces in nature: the gravitational force, the electromagnetic force, the strong nuclear force, and the weak nuclear force. To compare the numerical strengths of the first two, take two particles of the same kind. Since electrons are fundamental particles, they are a good example.
Since both are inverse square law forces, the distance gets canceled when the ratio of the two forces is considered. Instead, the ratio of the electrical and gravitational forces depends on...
2.7K
Coulomb's Law01:30

Coulomb's Law

9.2K
Experiments with electric charges have shown that if two objects each have an electric charge, they exert an electric force on each other. The magnitude of the force is linearly proportional to the net charge on each object and inversely proportional to the square of the distance between them. The direction of the force vector is along the imaginary line joining the two objects and is dictated by the signs of the charges involved.
Newton's third law applies to the Coulomb force — the...
9.2K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.4K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.4K
Force and Potential Energy in One Dimension01:13

Force and Potential Energy in One Dimension

5.4K
Force can be calculated from the expression for potential energy, which is a function of position. The component of a conservative force, in a particular direction, equals the negative of the derivative of the corresponding potential energy with respect to the displacement in that direction. For regions where potential energy changes rapidly with displacement, the work done and force is maximum. Also, when force is applied along the positive coordinate axis, the potential energy decreases with...
5.4K
Electric Field of Two Equal and Opposite Charges01:30

Electric Field of Two Equal and Opposite Charges

5.9K
Atoms generally contain the same number of positively and negatively charged particles, protons, and electrons. Hence, they are electrically neutral. However, the centers of the positive and negative charges do not always coincide. In such a scenario, the electric field of an atom may not be zero.
A separation of the positive and negative charges can lead to a weak, remnant effect of the positive and negative charges. The expectation is that the more the distance between the positive and...
5.9K
Electric Field01:16

Electric Field

10.7K
Consider two point charges, each exerting Coulomb force on the other. It is possible to describe the Coulomb interaction via an intermediate step by defining a new physical quantity called the electric field.
In the new picture, imagine that the first charge sets up an electric field independent of all other charges in the universe. When another charge comes in its vicinity, the second charge experiences an electric force depending on the electric field at that point. The source charge does not...
10.7K

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

Design of New Daunorubicin Derivatives with High Cytotoxic Potential.

International journal of molecular sciences·2025
Same author

Conjugates of amiridine and salicylic derivatives as promising multifunctional CNS agents for potential treatment of Alzheimer's disease.

Archiv der Pharmazie·2024
Same author

Ensemble Docking as a Tool for the Rational Design of Peptidomimetic <i>Staphylococcus aureus</i> Sortase A Inhibitors.

International journal of molecular sciences·2024
Same author

Temperature-Induced Restructuring of Mycolic Acid Bilayers Modeling the <i>Mycobacterium tuberculosis</i> Outer Membrane: A Molecular Dynamics Study.

Molecules (Basel, Switzerland)·2024
Same author

Free Energy Barriers for Passive Drug Transport through the <i>Mycobacterium tuberculosis</i> Outer Membrane: A Molecular Dynamics Study.

International journal of molecular sciences·2024
Same author

Combining Experimental and Computational Methods to Produce Conjugates of Anticholinesterase and Antioxidant Pharmacophores with Linker Chemistries Affecting Biological Activities Related to Treatment of Alzheimer's Disease.

Molecules (Basel, Switzerland)·2024
Same journal

How Do DICER1 Syndrome Mutations Disrupt Catalysis? Unveiling Dicer Metal Binding Architecture and Mechanism of Action Using MD Simulations and QM/MM Calculations.

Journal of computational chemistry·2026
Same journal

Quadruple Bonding of Alkaline Earth Atoms in AeCLi<sub>4</sub> (Ae = Be - Ba) Complexes.

Journal of computational chemistry·2026
Same journal

From SMILES Codes for Reactants and Products to Transition States With VeloxChem.

Journal of computational chemistry·2026
Same journal

Electric-Field Effects on Structure and Conductance in a Cytochrome b<sub>562</sub> Junction.

Journal of computational chemistry·2026
Same journal

Quantum Chemistry Study of Luminescence Quenching in the Eu<sup>3+</sup>@UiO-67 Sensor Induced by Ag<sup>+</sup> Ions.

Journal of computational chemistry·2026
Same journal

Projection-Modified Direct Inversion in the Iterative Subspace: A Memory-Efficient Convergence Method for the Extended Molecular Ornstein-Zernike Theory.

Journal of computational chemistry·2026
查看所有相关文章

相关实验视频

Updated: Jun 27, 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

373

静电相互作用对基于物理的AutoDock4评分功能有影响吗?

Arslan R Shaimardanov1, Dmitry A Shulga1, Vladimir A Palyulin1

  • 1Department of Chemistry, Lomonosov Moscow State University, Moscow, Russian Federation.

Journal of computational chemistry
|April 25, 2024
PubMed
概括
此摘要是机器生成的。

AutoDock4的结合自由能量 (ΔGbind) 预测对联体电荷很敏感. 令人惊的是,使用更高质量的量子力学 (QM) 衍生的原子电荷并没有改善AutoDock4.

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
Optical Trap Loading of Dielectric Microparticles In Air
08:57

Optical Trap Loading of Dielectric Microparticles In Air

Published on: February 5, 2017

9.1K

相关实验视频

Last Updated: Jun 27, 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

373
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
Optical Trap Loading of Dielectric Microparticles In Air
08:57

Optical Trap Loading of Dielectric Microparticles In Air

Published on: February 5, 2017

9.1K

科学领域:

  • 计算化学是一种计算化学.
  • 基于结构的药物设计.
  • 分子建模分子建模

背景情况:

  • AutoDock4是一个广泛使用的基于物理的评分函数,用于预测结合的自由能量 (ΔGbind).
  • 以前的研究表明,AutoDock4的预测错误与连接体中的带电片段相关.
  • 这种差异的来源,可能与原子电荷有关,仍然不清楚.

研究的目的:

  • 为了研究高质量的原子电荷对AutoDock4的ΔGbind预测准确性的影响.
  • 为了确定Gasteiger收费是否有助于AutoDock4已知的缺陷.
  • 探索静电和键项在评分功能性能中的作用.

主要方法:

  • 利用量子力学 (QM) 衍生的原子电荷进行分子模拟.
  • 使用QM费用与默认Gasteiger费用在AutoDock4.4中的比较预测.
  • 进行统计分析以评估预测准确度的改进.

主要成果:

  • AutoDock4对所使用的原子弹类型显示出令人惊的不敏感性.
  • 使用QM衍生的原子电荷并没有在统计学上显著地改善 ΔGbind 预测.
  • 这项研究强调了在AutoDock4.4中超越原子电荷模型的局限性.

结论:

  • 通过使用高质量的QM衍生的原子电荷,AutoDock4的ΔGbind预测的准确性并没有显著提高.
  • 涉及带电联体的预测差异很可能是由于原子电荷模型以外的其他因素.
  • 评分函数的进一步完善可能需要解决其他能量贡献.