Dissemin is shutting down on January 1st, 2025

Published in

Springer (part of Springer Nature), Journal of Molecular Modeling, 11(16), p. 1679-1691

DOI: 10.1007/s00894-010-0692-x

Links

Tools

Export citation

Search in Google Scholar

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

This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

We describe a procedure for performing quanti-tative 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 electro-static potentials, and local ionization energies of a group of 11 molecules.