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Related Concept Videos

Inductive Effects on Chemical Shift: Overview01:27

Inductive Effects on Chemical Shift: Overview

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The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
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Chemical Shift: Internal References and Solvent Effects01:17

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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.
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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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At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
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Drugs, encompassing various chemical compounds from natural sources, lab synthesis, or genetic engineering, elicit different biological responses in living organisms. Some of these responses are desirable or therapeutic, while others are undesirable. The primary goal of administering a drug is to achieve a therapeutic effect, that is, to address a specific disease or health condition. Any concurrent effects outside of this therapeutic outcome are considered undesirable. These undesirable...
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Including medium effects and longer temporal scales in TRAX-CHEMxt.

Gianmarco Camazzola1,2,3, Daria Boscolo1, Valentino Abram4

  • 1Biophysics Department, GSI Helmholtz Centre for Heavy Ion Research GmbH, Planckstraße 1, 64291 Darmstadt, Germany.

Physics in Medicine and Biology
|December 8, 2025
PubMed
Summary
This summary is machine-generated.

This study introduces TRAX-CHEMxt, an upgraded code for radiation biophysical modeling. It simulates chemical effects of radiation in complex biological environments over extended time scales, aiding radiobiological research.

Keywords:
Monte Carlo track structureTRAX-CHEMxtantioxidants and biomoleculeshomogeneous chemical stageion radiationradiation chemistry

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Area of Science:

  • Radiation biophysics
  • Chemical kinetics
  • Computational modeling

Background:

  • Radiation biophysical modeling aids understanding of radiobiological processes.
  • Accurate simulation of radical species is crucial for radiobiology.
  • Current models face limitations in time scales and environmental complexity.

Purpose of the Study:

  • To present an upgraded version of the TRAX-CHEMxt code.
  • To extend radiation biophysical modeling to longer time domains (up to 1 second) and complex environments.
  • To investigate the impact of biomolecules and antioxidants on radiation chemistry.

Main Methods:

  • Monte Carlo (MC) chemical track structure algorithms.
  • Implementation of TRAX-CHEMxt for computationally lighter simulations.
  • Validation against full MC simulations and experimental data.

Main Results:

  • The upgraded TRAX-CHEMxt simulates chemical effects up to 1 second in complex media (water, biomolecule RH, antioxidant XSH).
  • Code predictions show good agreement with MC counterparts and experimental data.
  • Investigated changes in chemical yields based on radiation type, energy, LET, and oxygenation.

Conclusions:

  • TRAX-CHEMxt is robust for simulating radiation-induced radicals in complex systems.
  • The code enables studies on larger time scales relevant to biological targets.
  • Facilitates detailed simulations of specific biological targets under irradiation.