Baldauf Carsten, Rossi Mariana
Fritz Haber Institute, Faradayweg 4-6, 14195 Berlin, Germany.
J Phys Condens Matter. 2015 Dec 16;27(49):493002. doi: 10.1088/0953-8984/27/49/493002. Epub 2015 Nov 24.
The gas phase is an artificial environment for biomolecules that has gained much attention both experimentally and theoretically due to its unique characteristic of providing a clean room environment for the comparison between theory and experiment. In this review we give an overview mainly on first-principles simulations of isolated peptides and the initial steps of their interactions with ions and solvent molecules: a bottom up approach to the complexity of biological environments. We focus on the accuracy of different methods to explore the conformational space, the connections between theory and experiment regarding collision cross section evaluations and (anharmonic) vibrational spectra, and the challenges faced in this field.
气相对于生物分子来说是一种人工环境，由于它具有为理论与实验对比提供洁净室环境的独特特性，在实验和理论方面都备受关注。在本综述中，我们主要概述了孤立肽段的第一性原理模拟及其与离子和溶剂分子相互作用的初始步骤：一种自下而上研究生物环境复杂性的方法。我们关注不同方法探索构象空间的准确性、关于碰撞截面评估和（非谐）振动光谱的理论与实验之间的联系，以及该领域面临的挑战。
