T-hull relations for shape envelopes of molecular contours

abstract

• Electron density T-hulls have been proposed earlier for the analysis of various molecular shape constraints in solvent-solute interactions and in biomolecular complementarity. Some relations between T-hulls have been applied to relative shape analysis of molecular electron density contour surfaces (MIDCOs). In this contribution, theorems on several additional properties of T-hulls are proven. The results are suitable for comparisons between shape analysis results obtained using different reference molecules, for example, if shape comparisons are carried out using different solvent molecules as shape reference.

authors

• Klein, Douglas

published proceedings

• THEORETICA CHIMICA ACTA

author list (cited authors)

• Klein, D. J., & Mezey, P. G.

citation count

• 4

complete list of authors

• Klein, DJ||Mezey, PG

publication date

• September 1996

publisher

• Springer Nature  Publisher

published in

• Theoretica chimica acta  Journal

keywords

• Electron Density T-hulls
• Molecular Contour
• Shape Analysis Results
• Solvent Molecules

Digital Object Identifier (DOI)

• 10.1007/BF00191647

start page

• 177

end page

• 182

volume

• 94

issue

• 3

URL

• http://dx.doi.org/10.1007/bf00191647