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

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 a...

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Bibliographic Details
Published in:Acta crystallographica. Section A, Foundations and advances Foundations and advances, 2012-05, Vol.68 (3), p.337-351
Main Authors: Domagała, Sławomir, Fournier, Bertrand, Liebschner, Dorothee, Guillot, Benoît, Jelsch, Christian
Format: Article
Language:English
Subjects:
Atoms & subatomic particles
Chemical Sciences
Cristallography
Crystal structure
Crystallography
Density functional theory
Electron density
Energy of formation
Energy use
experimental electron density
Mathematical models
Molecules
multipolar modelling
Multipoles
or physical chemistry
Proteins
Theoretical and
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Description
Summary: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.
ISSN:0108-7673
2053-2733
1600-5724
2053-2733
DOI:10.1107/S0108767312008197