Non-covalent interactions
Non-covalent interactions
复制标题
非共价相互作用
DOI：
10.1016/j.comptc.2012.07.025
复制
发表时间：
2012
影响因子：
2.8
通讯作者：
S. J. Grabowski
中科院分区：
文献类型：
--
作者：
I. Alkorta;S. J. Grabowski
共价键形成了分子的骨架，而非共价相互作用使它们能够调节它们的形状和一些特性。由于环境的细微变化，非共价相互作用的不稳定性在生化过程中是最重要的。因此，例如，一种激素与一种受体的相互作用可以产生一系列过程，其中许多过程与非共价相互作用的形成或破裂密切相关。在计算水平上，复制共价键或强相互作用目前可以相对容易地进行。相比之下，随着相互作用变得更弱，它们更难被恰当地描述。由于计算资源和方法学的最新进展，在过去的几年里，已经有可能非常详细地研究非共价相互作用，并且在许多情况下，第一次描述了越来越多的非共价相互作用。在本期中，一些参与研究弱相互作用的领导小组展示了非共价相互作用计算研究的最新进展
Covalent bonds form the skeleton of molecules while non-covalent interactions allow them to modulate their shape and some of their characteristics. The lability of the non-covalent interactions due to subtle changes in the environment is of primary importance in biochemical processes. Thus, for instance, the interaction of a hormone with a receptor can produce a cascade of processes many of them closely related to the formation or rupture of non-covalent interactions. At the computational level, reproducing covalent bonds or strong interactions can currently be carried out relatively easily. In contrast, as the interactions become weaker they are more difficult to describe properly. Thanks to recent advances in computational resources and methodology, it has become possible during the last few years to study with great detail non-covalent interactions and, in many cases, to describe for the first time an increasing number of them. In this issue, some of the leading groups involved in the study of weak interactions show the state of the art in the computational study of non-covalent interactions