Dipartimento di Fisica Università degli Studi di Trento, Via Sommarive 14, I-38050 Povo, Trento, Italy.
J Chem Phys. 2011 Jan 14;134(2):024501. doi: 10.1063/1.3514149.
Using the dominant reaction pathways method, we perform an ab initio quantum-mechanical simulation of a conformational transition of a peptide chain. The method we propose makes it possible to investigate the out-of-equilibrium dynamics of these systems, without resorting to an empirical representation of the molecular force field. It also allows to study rare transitions involving rearrangements in the electronic structure. By comparing the results of the ab initio simulation with those obtained by employing a standard force field, we discuss its capability to describe the nonequilibrium dynamics of conformational transitions.
我们使用优势反应途径方法，对肽链构象转变的非平衡动力学进行了从头量子力学模拟。所提出的方法使得研究这些体系的非平衡动力学成为可能，而无需借助分子力场的经验表示。它还可以研究涉及电子结构重排的罕见转变。通过将从头算模拟的结果与使用标准力场得到的结果进行比较，我们讨论了它描述构象转变非平衡动力学的能力。
