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Liangyue W Drew1, Michael K Gilson2

  • 1Department of Chemistry and Biochemistry, University of California, San Diego, California 92093, United States.

概括

我们介绍dPol,一个新的极化水模型,它在适度的计算成本下提供了比非极化模型更好的准确性. 这种高效的模型可以更快地对生物分子系统进行模拟.

相关概念视频

Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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Molecular Shape and Polarity03:37

Molecular Shape and Polarity

Dipole Moment of a Molecule
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Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
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Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

Bond Polarity, Dipole Moment, and Percent Ionic Character

Bond Polarity
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Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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Induced Electric Dipoles01:28

Induced Electric Dipoles

A permanent electric dipole orients itself along an external electric field. This rotation can be quantified by defining the potential energy because the external torque does work in rotating it. Then, the potential energy is minimum at the parallel configuration and maximum at the antiparallel configuration. While the former is a stable equilibrium, the latter is an unstable equilibrium.
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...
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