Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies.
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.
Bulat
Felipe A
FA
Fable Theory & Computation LLC, PO Box 21811, Washington, DC 20009, USA. fbulat@fabletc.com
Toro-Labbé
Alejandro
A
Brinck
Tore
T
Murray
Jane S
JS
Politzer
Peter
P
D004121:Dimethyl Sulfoxide / Q000737:chemistry; D007477:Ions; D008968:Molecular Conformation; D055672:Static Electricity; D013499:Surface Properties; D013816:Thermodynamics
D007477:Ions; D004121:Dimethyl Sulfoxide