An improved experimental databank of transferable multipolar atom models – ELMAM2. Construction details and applications

Sławomir Domagała (1) , Bertrand Fournier (1) , Dorothee Liebschner (1) , Benoit Guillot (1) , Christian Jelsch (1)

1 CRM2 - Cristallographie, Résonance Magnétique et Modélisations

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 tripep-tides and aromatic molecules are calculated using ELMAM2 electron-density parameters and compared with the former ELMAM database and density functional theory calculations.

Domaines: Cristallographie; Chimie théorique et/ou physique

Sławomir Domagała, Bertrand Fournier, Dorothee Liebschner, Benoit Guillot, Christian Jelsch. An improved experimental databank of transferable multipolar atom models – ELMAM2. Construction details and applications. Acta Crystallographica Section A : Foundations and Advances [2014-..], 2012, 68 (3), pp.337-351. ⟨10.1107/S0108767312008197⟩. ⟨hal-01710503v2⟩