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Related Concept Videos

Super-resolution Fluorescence Microscopy01:37

Super-resolution Fluorescence Microscopy

Super-resolution fluorescence microscopy (SRFM) provides a better resolution than conventional fluorescence microscopy by reducing the point spread function (PSF). PSF is the light intensity distribution from a point that causes it to appear blurred. Due to PSF, each fluorescing point appears bigger than its actual size, and it is the PSF interference of nearby fluorophores that causes the blurred image. Various approaches to achieving higher resolution through SRFM have recently been developed.
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene π orbitals.
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...
High-Resolution Mass Spectrometry (HRMS)01:15

High-Resolution Mass Spectrometry (HRMS)

The resolution of a mass spectrometer depends on the efficiency of separating ions with different ion masses. The mass of an atom is approximated to the sum of the masses of protons and neutrons inside, considering the masses of protons and neutrons as equal. However, the masses of the proton (1.6726 × 10−24 g) and neutron (1.6749 × 10−24 g) are not truly equal. There is a minor error in the expression of atomic masses relative to the simplest atom of hydrogen. For example, the mass of helium...
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NMR Spectrometers: Resolution and Error Correction

When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...

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Modeling Ligands into Maps Derived from Electron Cryomicroscopy
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Published on: July 19, 2024

Coupling different levels of resolution in molecular simulations.

Simón Poblete1, Matej Praprotnik, Kurt Kremer

  • 1Max-Planck-Institut für Polymerforschung, Ackermannweg 10, D-55128 Mainz, Germany.

The Journal of Chemical Physics
|March 25, 2010
PubMed
Summary

This study introduces a novel thermodynamic scheme for adaptive resolution simulations, ensuring equilibrium between different molecular representations. The method is validated for liquid and mixture systems, enhancing simulation accuracy.

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Area of Science:

  • Computational chemistry
  • Molecular dynamics
  • Thermodynamics

Background:

  • Adaptive resolution simulations offer computational efficiency by varying molecular detail within a system.
  • Maintaining thermodynamic consistency across different resolution levels is a significant challenge.

Purpose of the Study:

  • To develop a general, thermodynamically consistent scheme for adaptive resolution simulations.
  • To ensure equilibrium between molecules with different representations in simulations.

Main Methods:

  • A novel simulation scheme based on thermodynamic arguments was developed.
  • The scheme was tested using adaptive resolution simulations of liquid and binary mixtures.

Main Results:

  • The proposed scheme successfully ensures thermodynamic equilibrium between atomistic and coarse-grained representations.
  • The algorithm demonstrated robustness in simulations of both pure liquids and binary mixtures.

Conclusions:

  • The developed scheme provides a robust and thermodynamically consistent approach for adaptive resolution simulations.
  • This method advances the capability of simulating complex systems with varying molecular detail.