K-space vs gaussian functions studies with molecules?
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The conformational profile of small organic molecules is important in molecular recognition and computer-assisted drug design. A parametric fitting procedure based on cluster analysis and Gaussian distributions can estimate the probability density function (PDF) in the conformational space of drug-like molecules . Gaussian functions on the space of type G/K have foundational properties and can be used as test functions, leading to explicit formulas and the heat kernel . Gaussian data obtained from GAUSSIAN can provide qualitative results about a molecule, although the frequencies of spectral lines may not be as accurate as required by astronomers . Gaussian molecules have prolate shapes on average, except for regular stars with densely radiated long arms which exhibit perfect symmetry . An approximate variational method using distributed Gaussian functions has been applied to study the rotation-vibration spectra of molecules .
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| The provided paper does not discuss k-space studies with molecules. It focuses on the use of distributed Gaussian functions (DGF) for studying rotation-vibration spectra of triatomic molecules. | |
37 Citations | The provided paper does not discuss k-space or Gaussian functions studies with molecules. |
13 Citations | The provided paper does not discuss k-space or Gaussian functions studies with molecules. |
1 Citations | The provided paper does not discuss k-space or Gaussian functions studies with molecules. |
03 Apr 2019 1 Citations | The provided paper does not discuss the comparison between k-space and Gaussian functions studies with molecules. |
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