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

Journal of Molecular Modeling - Tập 16 Số 11 - Trang 1679-1691 - 2010
Bulat, Felipe A.1, Toro-Labbé, Alejandro2, Brinck, Tore3, Murray, Jane S.4,5, Politzer, Peter4,5
1Fable Theory & Computation LLC, Washington DC, USA
2Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Católica de Chile, Santiago, Chile
3Physical Chemistry, School of Chemical Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden
4Department of Chemistry, University of New Orleans, New Orleans, USA
5CleveTheoComp, Cleveland, USA

Tóm tắt

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.

Tài liệu tham khảo

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