Dipartimento di Chimica e Chimica Industriale, Università degli Studi di Pisa, Pisa, Italy.
Chirality. 2012 Sep;24(9):718-24. doi: 10.1002/chir.22008. Epub 2012 Jun 6.
The impact of crystalline forces on the solid-state circular dichroism (CD) spectrum of hypothemycin (), a biologically active molecule extracted from natural sources, has been analyzed by means of time-dependent density functional theory CD calculations. Input structures were extracted from the X-ray geometry of and consisted in the isolated molecule, its cluster with five water molecules, and 20 different dimers (plus water molecules) representative of all the closest neighbors found in the crystal. The effects of solid-state intermolecular hydrogen bonds and through-space exciton couplings in determining the solid-state CD spectrum of hypothemycin were evaluated and compared.
通过时间依赖密度泛函理论 CD 计算，分析了晶体力对源于天然产物的生物活性分子 Hypothemycin（）的固态圆二色性（CD）光谱的影响。输入结构取自 X 射线结构，并包括分离分子、带五个水分子的簇、以及在晶体中发现的所有最近邻的 20 个不同二聚体（带水分子）。评估和比较了固态分子间氢键和通过空间激子耦合对 Hypothemycin 固态 CD 光谱的影响。
