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Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies |
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| Authors: | Felipe A Bulat Alejandro Toro-Labbé Tore Brinck Jane S Murray Peter Politzer |
| Institution: | 1. Fable Theory & Computation LLC, PO Box?21811, Washington DC, 20009, USA 2. Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Católica de Chile, Vicu?a Mackenna 4860, Macul, Santiago, Chile 3. Physical Chemistry, School of Chemical Science and Engineering, Royal Institute of Technology (KTH), SE-100 44, Stockholm, Sweden 4. Department of Chemistry, University of New Orleans, New Orleans, LA, 70148, USA 5. CleveTheoComp, 1951 W. 26th Street, Cleveland, OH, 44113, USA |
| 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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