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Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Physical Chemistry.ORCID iD: 0000-0003-2673-075X
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2010 (English)In: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 16, no 11, 1679-1691 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2010. Vol. 16, no 11, 1679-1691 p.
Keyword [en]
Generation and analysis of molecular surfaces, Electrostatic potential, Average local ionization energy, Volume, Surface area
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-29209DOI: 10.1007/s00894-010-0692-xISI: 000282515400003ScopusID: 2-s2.0-77957863625OAI: diva2:393619
QC 20110131Available from: 2011-01-31 Created: 2011-01-27 Last updated: 2011-01-31Bibliographically approved

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Brinck, Tore
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