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Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies
KTH, Skolan för kemivetenskap (CHE), Kemi, Fysikalisk kemi.ORCID-id: 0000-0003-2673-075X
Vise andre og tillknytning
2010 (engelsk)Inngår i: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 16, nr 11, s. 1679-1691Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2010. Vol. 16, nr 11, s. 1679-1691
Emneord [en]
Generation and analysis of molecular surfaces, Electrostatic potential, Average local ionization energy, Volume, Surface area
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-29209DOI: 10.1007/s00894-010-0692-xISI: 000282515400003Scopus ID: 2-s2.0-77957863625OAI: oai:DiVA.org:kth-29209DiVA, id: diva2:393619
Merknad
QC 20110131Tilgjengelig fra: 2011-01-31 Laget: 2011-01-27 Sist oppdatert: 2017-12-11bibliografisk kontrollert

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