Molecular electrostatic potentials by systematic molecular fragmentation.

@article{Reid2013MolecularEP,
  title={Molecular electrostatic potentials by systematic molecular fragmentation.},
  author={David M Reid and Michael A. Collins},
  journal={The Journal of chemical physics},
  year={2013},
  volume={139 18},
  pages={184117}
}
A simple method is presented for estimating the molecular electrostatic potential in and around molecules using systematic molecular fragmentation. This approach estimates the potential directly from the electron density. The accuracy of the method is established for a set of organic molecules and ions. The utility of the approach is demonstrated by estimating the binding energy of a water molecule in an internal cavity in the protein ubiquitin. 

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This article is copyrighted as indicated in the abstract Reuse of AIP content is subject to the terms at: http://scitation

This article is copyrighted as indicated in the abstract Reuse of AIP content is subject to the terms at: http://scitation • 2013

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