Department of Inorganic Chemistry, Faculty of Pharmacy, Wroclaw Medical University, Szewska 38, 50-139 Wrocław, Poland.
J Mol Model. 2012 Apr;18(4):1365-74. doi: 10.1007/s00894-011-1162-9. Epub 2011 Jul 15.
The present study analyzed binding of Cu(2+) to tetrapeptides in water solution at several levels of theoretical approximation. The methods used to study the energetic and structural properties of the complexes in question include semiempirical hamiltonians, density functional theory as well as ab initio approaches including electron correlation effects. In order to shed light on the character of interactions between Cu(2+) and peptides, which are expected to be mainly electrostatic in nature, decomposition of interaction energy into physically meaningful components was applied.
本研究在多个理论近似水平上分析了 Cu(2+)与四肽在水溶液中的结合。用于研究所涉及的配合物的能量和结构性质的方法包括半经验哈密顿量、密度泛函理论以及包括电子相关效应的从头计算方法。为了阐明 Cu(2+)与肽之间相互作用的性质，预期其主要是静电性质，因此将相互作用能分解为具有物理意义的分量。
