期刊
JOURNAL OF MOLECULAR MODELING
卷 16, 期 11, 页码 1679-1691出版社
SPRINGER
DOI: 10.1007/s00894-010-0692-x
关键词
Generation and analysis of molecular surfaces; Electrostatic potential; Average local ionization energy; Volume; Surface area
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.
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