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来源：百度知道 编辑：UC知道 时间：2024/06/06 18:22:17
Abstract：The study of small model molecules containing the relevant functional groups can help us to understand the interactions between side-chains in proteins.Ab initio quantum chemical techniques allow the interactions between the model molecules to be studied with much greater accuracy than is possible for an entire protein, where the use of simple empirical potentials is the norm. In particular, the use ofab initio methods on model molecules permits us to incorporate the atom-atom anisotropic directionality of these interactions. We survey various methods of obtaining the components of theab initio interaction energy. These are then applied to three systems of biological interest. The first of these is the arginine/aspartate pair found in salt bridges, which involves hydrogen bonding between two charged species. Secondly, we look at the arginine/phosphotyrosine interaction found in complexes between SH2 domains and peptide ligands: here we find that the arginine/phosphate part of

摘要：研究小分子模型的有关功能组别可以帮助我们理解之间的相互作用，副作用链proteins.Ab量子化学从头技术允许的相互作用的分子模型研究更加准确地比是可能的整个蛋白质，而使用简单的经验性的潜力是规范。尤其是，使用方法ofab从头分子模型使我们能够把原子原子的各向异性方向性这些互动。我们调查了各种方法获得的组成部分theab从头相互作用能。这些都是当时适用于这三个系统的生物兴趣。首先是精氨酸/天门冬氨酸对发现的盐桥，其中包括氢键收取两国之间的物种。其次，我们看看精氨酸/磷酸相互作用中发现物之间的SH2结构域和肽配体：在这里我们发现，精氨酸/磷酸盐的一部分，是积极的互动更为重要的精氨酸/芳香的一部分。最后，我们描述了详细的研究氨基酸/芳香相互作用的蛋白质：非常规氢键被发现罕见的显着相对堆叠尺寸，以及原因是审查。