Coulombic and dispersive factors in the molecular recognition of peptides: PIXEL calculations on two NNQQ (Asn-Asn-Gln-Gln) crystal polymorphs.

Gavezzotti A

首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Coulombic and dispersive factors in the molecular recognition of peptides: PIXEL calculations on two NNQQ (Asn-Asn-Gln-Gln) crystal polymorphs.

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Coulombic and dispersive factors in the molecular recognition of peptides: PIXEL calculations on two NNQQ (Asn-Asn-Gln-Gln) crystal polymorphs.

机译：库仑和色散因素的分子肽的识别:像素计算两个NNQQ (Asn-Asn-Gln-Gln)晶体多晶型物。

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The crystal-packing and cohesive energies in the structures of two polymorphs of the title tetrapeptide have been analyzed using molecule-molecule energies calculated using the PIXEL method. Coulombic energies are non-empirical and are much more accurate than those calculated using point-charge methods. The results explain and rationalize the cohesion and mutual recognition of these peptide molecules, with a clear distinction between polar and dispersive contributions, shedding light on subtle differences between polymorphic arrangements. For systems of the present size, the necessary calculations can be carried out on a personal computer and require quite acceptable computing times. Although an extension to larger peptides is problematic for obvious reasons, it is suggested that this type of analysis could be a valuable and practical tool in the understanding of the principles of peptide aggregation.

机译：crystal-packing和凝聚力的能量结构两种多晶型物的标题分析了四肽molecule-molecule能量计算使用像素的方法。非经验和更精确的比那些使用点电荷的方法计算。凝聚力和结果解释和合理化相互承认这些肽的分子,明确区分极性和分散的贡献,揭示多态之间的细微差别安排。可以进行必要的计算个人电脑,需要完全可以接受的计算时间。肽为显而易见的原因,是有问题的建议这种类型的分析可以吗一个有价值的和实用的工具肽的原则的理解聚合。

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来源
《Acta crystallographica.Section D. Biological crystallography》 |2008年第8期|905-908|共4页
作者
Gavezzotti A;
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作者单位

Dipartimento di Chimica Strutturale e Stereochimica Inorganica, Universita di Milano, via Venezian 21, 20133 Milano, Italy.;

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正文语种英语
中图分类化学;
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Glutamine; X-ray emission; pixelSpectrometryMolecular recognitionPeptidesAsparagine;

机译：x光Glutamine;排放;pixelSpectrometryMolecularrecognitionPeptidesAsparagine;

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Coulombic and dispersive factors in the molecular recognition of peptides: PIXEL calculations on two NNQQ (Asn-Asn-Gln-Gln) crystal polymorphs.

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