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Updated: Sep 14, 2025

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
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Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

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超越静态图像:机器学习和分子动力学对单片裂变的洞察

Natalia Szczepkowska1, Iga Pręgowska1, Diana Radovanovici1

  • 1Amsterdam University College, Science Park 113, 1098 XG Amsterdam, The Netherlands. l.e.aguilarsuarez@auc.nl.

Physical chemistry chemical physics : PCCP
|July 21, 2025
PubMed
概括

在有机分子中单片裂变 (SF) 可以使用机器学习来预测. 电离电位和三倍能量等关键分子特性影响SF活动,指导高效太阳能电池材料的设计.

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相关概念视频

Mass Spectrometry: Molecular Fragmentation Overview01:20

Mass Spectrometry: Molecular Fragmentation Overview

The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can...
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¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
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Binary Fission01:20

Binary Fission

Fission is the division of a single entity into two or more parts, which regenerate into separate entities that resemble the original. Organisms in the Archaea and Bacteria domains reproduce using binary fission, in which a parent cell splits into two parts that can each grow to the size of the original parent cell. This asexual method of reproduction produces cells that are all genetically identical.
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Deactivation Processes: Jablonski Diagram01:25

Deactivation Processes: Jablonski Diagram

Luminescence, the emission of light by a substance that has absorbed energy, is a process that involves the interaction of molecules with light. The energy-level diagram, or Jablonski diagram, is a graphical representation of these interactions, illustrating the various states and transitions a molecule can undergo. In a typical Jablonski diagram, the lowest horizontal line represents the ground-state energy of the molecule, which is usually a singlet state. This state represents the energies...
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Nuclear Fission02:50

Nuclear Fission

Many heavier elements with smaller binding energies per nucleon can decompose into more stable elements that have intermediate mass numbers and larger binding energies per nucleon—that is, mass numbers and binding energies per nucleon that are closer to the “peak” of the binding energy graph near 56. Sometimes neutrons are also produced. This decomposition of a large nucleus into smaller pieces is called fission. The breaking is rather random with the formation of a large...
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Molecular Orbital Theory I

Overview of Molecular Orbital Theory
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