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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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Drug-receptor bonds are formed through various chemical forces when drugs interact with target cells. Covalent bonds, strong and irreversible, are exemplified by DNA-alkylating anticancer agents that inhibit cell division. However, such irreversible drug binding lacks selectivity and can modify the DNA of the surrounding healthy cells. Covalent binding often contributes to tissue toxicity, as seen with chloroform and paracetamol metabolites binding to the liver, causing hepatotoxicity.
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Analyzing and Building Nucleic Acid Structures with 3DNA
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Long-range DNA-water interactions.

Abhishek K Singh1, Chengyuan Wen1, Shengfeng Cheng2

  • 1Department of Physics and Center for Soft Matter and Biological Physics, Blacksburg, Virginia.

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|October 23, 2021
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Summary
This summary is machine-generated.

Investigating DNA hydration is challenging due to water

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Area of Science:

  • Biophysics
  • Structural Biology
  • Physical Chemistry

Background:

  • DNA's functionality is intrinsically linked to its aqueous environment and hydration levels, influencing its conformation.
  • Water molecules and hydrated DNA exhibit dynamic behaviors, generating rotating and oscillating dipoles.
  • The strong absorption of water in the megahertz to terahertz (MHz-THz) range poses significant challenges in studying DNA hydration dynamics and water molecule spectral features.

Purpose of the Study:

  • To investigate the dynamics of water molecules within DNA hydration shells.
  • To explore the collective vibrational motions of hydrated DNA.
  • To understand the impact of hydration on DNA conformation and functionality.

Main Methods:

  • Utilized a high-precision megahertz to terahertz (MHz-THz) dielectric spectrometer.
  • Employed molecular dynamics (MD) simulations to complement experimental data.

Main Results:

  • Revealed heterogeneous dynamics of water molecules in DNA solutions, with four distinct relaxation times (approximately 8 ps to 1 ns).
  • Determined that DNA hydration shells extend up to approximately 18 Å from the DNA surface.
  • Identified low-frequency collective vibrational modes of hydrated DNA that are sensitive to temperature and hydration levels.

Conclusions:

  • The study provides critical insights into hydrated DNA dynamics and DNA-water interfaces.
  • These findings are vital for understanding DNA's biochemical functions and reactivity.