Dipartimento di Chimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy.
J Phys Chem Lett. 2022 Feb 10;13(5):1350-1355. doi: 10.1021/acs.jpclett.1c04087. Epub 2022 Feb 3.
In this paper, we demonstrate the possibility to perform spectroscopy simulations of solvated biological species taking into consideration quantum effects and explicit solvation. We achieve this goal by interfacing our recently developed divide-and-conquer approach for semiclassical initial value representation molecular dynamics with the polarizable AMOEBABIO18 force field. The method is applied to the study of solvation of the thymidine nucleoside in two different polar solvents, water and ,-dimethylformamide. Such systems are made of up to 2476 atoms. Experimental evidence concerning the different behavior of thymidine in the two solvents is well reproduced by our study, even though quantitative estimates are hampered by the limited accuracy of the classical force field employed. Overall, this study shows that semiclassically approximate quantum dynamical studies of explicitly solvated biological systems are both computationally affordable and insightful.
在本文中，我们展示了一种可能性，即在考虑量子效应和显式溶剂化的情况下，对溶剂化生物物种进行光谱模拟。我们通过将最近开发的用于半经典初始值表示分子动力学的分而治之方法与可极化 AMOEBABIO18 力场相结合，实现了这一目标。该方法应用于研究胸腺嘧啶核苷在两种不同极性溶剂（水和二甲亚砜）中的溶剂化。这些系统由多达 2476 个原子组成。我们的研究很好地再现了实验证据表明胸腺嘧啶在两种溶剂中的不同行为，尽管由于所使用的经典力场的有限精度，定量估计受到阻碍。总的来说，这项研究表明，对显式溶剂化生物体系进行半经典近似量子动力学研究在计算上是可行的，并且具有启发性。
