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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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Coarse-grained conformational surface hopping: Methodology and transferability.

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Coarse-grained conformational surface hopping (CG SH) enhances molecular dynamics simulations by coupling conformational states. This method shows promise for accurate simulations and transferable force fields across different conditions.

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Area of Science:

  • Computational Chemistry
  • Molecular Dynamics
  • Statistical Mechanics

Background:

  • Traditional molecular dynamics (MD) is computationally expensive.
  • Coarse-graining (CG) reduces complexity but often sacrifices accuracy.
  • Multisurface dynamics offers a framework for improved accuracy in complex systems.

Purpose of the Study:

  • To detail and extend the Coarse-Grained Conformational Surface Hopping (CG SH) methodology.
  • To assess the impact of CG SH on liquid properties, including non-bonded interactions.
  • To investigate the transferability of CG SH force fields across different systems and thermodynamic conditions.

Main Methods:

  • Adaptation of multisurface dynamics for classical molecular dynamics.
  • Coupling distinct conformational basins (states) using unique force fields (surfaces).
  • Application to toy and three-bead hexane models, and extension to non-bonded interactions.

Main Results:

  • CG SH significantly improves the approximation of the many-body potential of mean force.
  • The methodology accurately reproduces liquid properties.
  • Demonstrated good agreement with atomistic calculations for temperature and composition variations.

Conclusions:

  • CG SH provides a more accurate classical molecular dynamics description at a reduced level.
  • The study introduces a "weak-transferability regime" for CG force fields.
  • CG SH offers a promising approach for efficient and transferable molecular simulations.