title: An improved experimental databank of transferable multipolar atom models--ELMAM2. Construction details and applications.
abstract: ELMAM2 is a generalized and improved library of experimentally derived multipolar atom types. The previously published ELMAM database is restricted mostly to protein atoms. The current database is extended to common functional groups encountered in organic molecules and is based on optimized local axes systems taking into account the local pseudosymmetry of the molecular fragment. In this approach, the symmetry-restricted multipoles have zero populations, while others take generally significant values. The various applications of the database are described. The deformation electron densities, electrostatic potentials and interaction energies calculated for several tripeptides and aromatic molecules are calculated using ELMAM2 electron-density parameters and compared with the former ELMAM database and density functional theory calculations.
authors.affiliation: Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2), CNRS, UMR 7036, Institut Jean Barriol, Faculté des Sciences et Technologies, Nancy Université, BP 70239, 54506 Vandoeuvre-lès-Nancy Cedex, France.
authors.forename: Sławomir
authors.initials: S
authors.lastname: Domagała
authors.forename: Bertrand
authors.initials: B
authors.lastname: Fournier
authors.forename: Dorothee
authors.initials: D
authors.lastname: Liebschner
authors.forename: Benoît
authors.initials: B
authors.lastname: Guillot
authors.forename: Christian
authors.initials: C
authors.lastname: Jelsch