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Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

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The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
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Valence Bond Theory02:42

Valence Bond Theory

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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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Electron Configurations02:46

Electron Configurations

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Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
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Formal Charges02:42

Formal Charges

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In some cases, there are seemingly more than one valid Lewis structures for molecules and polyatomic ions. The concept of formal charges can be used to help predict the most appropriate Lewis structure when more than one reasonable structure exists.
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The Aufbau Principle and Hund's Rule03:02

The Aufbau Principle and Hund's Rule

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To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the...
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相关实验视频

Updated: May 16, 2025

Spatial Separation of Molecular Conformers and Clusters
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评估依赖于调整器的原子部分电荷分配的功能重要性.

Meghan Osato1, Hannah M Baumann2, Jennifer Huang1

  • 1Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, California, USA.

Journal of computational chemistry
|May 15, 2025
PubMed
概括

如何分配部分原子电荷的变化,即使是微小的变化,也会对药物发现中的自由能量计算产生重大影响. 仔细的电荷分配对于准确和可重复的有约束力的自由能量估计至关重要.

关键词:
形状的变化 形状的变化实力场 实力场 实力场 实力场免费能源计算的免费能源计算部分收费部分收费

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科学领域:

  • 计算化学是一种计算化学.
  • 药物发现 药物发现
  • 分子建模分子建模

背景情况:

  • 基于物理学的方法,如结合自由能量计算,对于早期药物发现至关重要.
  • 这些方法的准确性取决于精确的配体和蛋白质制备,包括部分原子电荷赋值.
  • 部分电荷的形态依赖性是已知的,但它对自由能量估计的影响未得到充分探索.

研究的目的:

  • 系统地调查部分原子电荷生成变化的下游影响对自由能量计算的下游影响.
  • 量化不同输入对应器,充电分配引擎和硬件对计算绝对无水化能量 (AHFE) 的影响.
  • 突出细致的部分电荷赋值对于可重复和准确的自由能量预测在药物发现中的重要性.

主要方法:

  • 在较小的系统上利用绝对水化免费能量的计算来最大限度地减少混因素.
  • 在充电生成过程中多种输入适配器,部分充电发动机和硬件.
  • 分析了原子部分电荷的差异及其对计算AHFE值的后续影响.

主要成果:

  • 部分电荷生成的输入对应器的差异导致原子电荷差异高达0.681 e.
  • 这些电荷变化导致计算的绝对无水化无能量的显著差异.
  • 即使是部分电荷分配的微小变化也可以显著影响AHFE的结果.

结论:

  • 部分原子电荷赋值是自由能量计算中的关键步骤,其构造依赖会对结果产生重大影响.
  • 需要仔细考虑和标准化部分电荷生成,以确保计算药物发现的准确性和可重复性.
  • 预计观察到的效应将在更复杂的蛋白质-连接体结合的自由能量计算中得到放大.