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

IF 1.8 4区材料科学

Acta Crystallographica Section A Pub Date : 2012-05-01 Epub Date: 2012-03-29 DOI:10.1107/S0108767312008197

Sławomir Domagała, Bertrand Fournier, Dorothee Liebschner, Benoît Guillot, Christian Jelsch

引用次数: 95

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.

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一个改进的可转移多极原子模型实验数据库——ELMAM2。施工细节及应用。

ELMAM2是一个广义的和改进的实验推导的多极原子类型库。先前发表的ELMAM数据库主要局限于蛋白质原子。目前的数据库扩展到有机分子中遇到的常见官能团，并基于优化的局部轴系统，考虑到分子片段的局部伪对称性。在这种方法中，对称限制的多极子具有零种群，而其他多极子通常具有显著值。介绍了数据库的各种应用。利用ELMAM2电子密度参数计算了几种三肽和芳香分子的变形电子密度、静电势和相互作用能，并与ELMAM2数据库和密度泛函理论计算结果进行了比较。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section A 化学-晶体学

自引率

11.10%

发文量

审稿时长

3 months

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.