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Related Concept Videos

Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

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In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
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π Electron Effects on Chemical Shift: Overview01:27

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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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Updated: Jun 12, 2025

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs
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CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.

Wonmuk Hwang1,2,3,4, Steven L Austin5, Arnaud Blondel6

  • 1Department of Biomedical Engineering, Texas A&M University, College Station, Texas 77843, United States.

The Journal of Physical Chemistry. B
|September 20, 2024
PubMed
Summary
This summary is machine-generated.

This review details recent advancements in CHARMM (Chemistry at HARvard Macromolecular Mechanics), a key computational tool for biochemistry and biophysics. It covers new simulation engines, user interfaces, and methods for biomolecular systems.

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Area of Science:

  • Computational Biochemistry
  • Biophysics
  • Molecular Modeling

Background:

  • CHARMM (Chemistry at HARvard Macromolecular Mechanics) has been a foundational tool in computational biochemistry and biophysics for nearly 50 years.
  • Continuous advancements in experimental research and computing power necessitate updates to computational methodologies.

Purpose of the Study:

  • To review significant developments in CHARMM since its last comprehensive review in 2009.
  • To provide an updated overview of CHARMM's capabilities and applications in biomolecular research.

Main Methods:

  • Summarizing new simulation engines and computational approaches.
  • Highlighting improvements in user interfaces for enhanced accessibility.
  • Detailing advancements in simulation and analysis methods across quantum mechanical, atomistic, and coarse-grained levels.
  • Reviewing expanded force field coverage.

Main Results:

  • Introduction of faster simulation engines.
  • Development of accessible user interfaces for streamlined workflows.
  • Expansion of simulation and analysis methods for diverse biomolecular systems.
  • Comprehensive updates to force fields.

Conclusions:

  • CHARMM continues to evolve, offering a robust platform for contemporary and emerging challenges in biomolecular systems.
  • The reviewed developments enhance the utility and accessibility of CHARMM for researchers.
  • CHARMM remains a vital, freely available resource for academic and nonprofit research.