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Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
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Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
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G-protein coupled receptors are ligand binding receptors that indirectly affect changes in the cell. The actual receptor is a single polypeptide that transverses the cell membrane seven times creating intracellular and extracellular loops. The extracellular loops create a ligand specific pocket which binds to neurotransmitters or hormones. The intracellular loops holds onto the G-protein.
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Spin–Spin Coupling: One-Bond Coupling01:17

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Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
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Cell-surface Signaling

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Hormones—or any molecule that binds to a receptor, known as a ligand—that are lipid-insoluble (water-soluble) are not able to diffuse across the cell membrane. In order to be able to affect a cell without entering it, these hormones bind to receptors on the cell membrane. When a first messenger, a hormone, binds to a receptor, a signal cascade is set off, causing second messengers, proteins inside the cell, to become activated, resulting in downstream effects.
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Couple01:29

Couple

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A couple is a pair of parallel forces equal in magnitude but in opposite directions. The forces are separated by a perpendicular distance, known as the couple's arm. The couple causes a rotation force or moment that rotates the body about an axis perpendicular to the plane of the forces. The resulting moment is referred to as the couple moment. The SI unit of a couple moment is the Newton-meter (N-m).
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Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional

Yuying Wang1, Zhen Li, Junbo Xu

  • 1CAS Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China. chaoyang@ipe.ac.cn.

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We developed a fast multiscale simulation method by coupling molecular dynamics (MD) and dissipative particle dynamics (DPD). This efficient approach accurately models complex fluid dynamics and biological systems at the nanoscale.

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Area of Science:

  • Computational physics and chemistry
  • Multiscale modeling
  • Fluid dynamics

Background:

  • Bridging atomistic and mesoscopic scales is crucial for understanding complex systems.
  • Existing methods often struggle with computational cost for large-scale simulations.

Purpose of the Study:

  • To develop an efficient parallel multiscale method for simulating systems from nanometers to microns.
  • To accurately couple atomistic and mesoscopic dynamics for seamless transitions.

Main Methods:

  • Concurrent coupling of all-atom molecular dynamics (MD) and dissipative particle dynamics (DPD).
  • Incorporation of a DPD thermostat into MD simulations, validated with water at different temperatures.
  • Validation of the MD-DPD coupling for Couette and Poiseuille flows against analytical solutions.

Main Results:

  • The MD-DPD method accurately resolves continuum-based analytical solutions for fluid flows.
  • A universal power law for slip length was observed for shear flows over polymer brushes.
  • Simulations of endothelial glycocalyx layer (EGL) dynamics under shear showed good agreement with all-atom MD but were over 100x faster.

Conclusions:

  • The developed parallel multiscale method offers significant speed-up for large-scale simulations.
  • This approach enables accurate modeling of complex fluid-structure interactions in biological systems.
  • The method provides a powerful tool for investigating phenomena across multiple length and time scales.