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Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

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Abstract

We describe a procedure for performing quantitative analyses of fields f(r) on molecular surfaces, including statistical quantities and locating and evaluating their local extrema. Our approach avoids the need for explicit mathematical representation of the surface and can be implemented easily in existing graphical software, as it is based on the very popular representation of a surface as collection of polygons. We discuss applications involving the volumes, surface areas and molecular surface electrostatic potentials, and local ionization energies of a group of 11 molecules.

Calculated electrostatic potential (left) and average local ionization energy (right) on the molecular surface of Tetryl. Yellow and black circles indicate the positions of the local minima and maxima, respectively.

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Acknowledgments

J.S.M. and P.P. appreciate the support of the Defense Threat Reduction Agency, Contract No. HDTRA1-07-1-0002, Project Officer Dr. William Wilson.

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Authors and Affiliations

  1. Fable Theory & Computation LLC, PO Box 21811, Washington DC, 20009, USA

    Felipe A. Bulat

  2. Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Católica de Chile, Vicuña Mackenna 4860, Macul, Santiago, Chile

    Alejandro Toro-Labbé

  3. Physical Chemistry, School of Chemical Science and Engineering, Royal Institute of Technology (KTH), SE-100 44, Stockholm, Sweden

    Tore Brinck

  4. Department of Chemistry, University of New Orleans, New Orleans, LA, 70148, USA

    Jane S. Murray & Peter Politzer

  5. CleveTheoComp, 1951 W. 26th Street, Cleveland, OH, 44113, USA

    Jane S. Murray & Peter Politzer

Authors
  1. Felipe A. Bulat
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  2. Alejandro Toro-Labbé
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  3. Tore Brinck
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  4. Jane S. Murray
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  5. Peter Politzer
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Correspondence to Felipe A. Bulat.

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Bulat, F.A., Toro-Labbé, A., Brinck, T. et al. Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies. J Mol Model 16, 1679–1691 (2010). https://doi.org/10.1007/s00894-010-0692-x

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  • DOI: https://doi.org/10.1007/s00894-010-0692-x

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