Zhang Jincheng, Bogdanov Bogdan, Parkins Andrew, McCallum C Michael
Beijing Normal University, Beijing 100875, China.
Shimadzu Scientific Instruments, Pleasanton, California 94566, United States.
J Phys Chem A. 2020 May 7;124(18):3535-3541. doi: 10.1021/acs.jpca.0c01973. Epub 2020 Apr 23.
Molecular dynamics (MD) simulations are well positioned to elucidate the aspects of electrospray ionization (ESI) and high-energy collision dissociation (HCD), as well as give insight into processes that involve neutral species that cannot be observed experimentally in ESI, HCD, and collision-induced dissociation (CID). Here, we utilize temperature dissociation molecular dynamics (TDMD) to model the HCD/CID of lithium formate clusters carrying a single positive charge. These simulations successfully reproduce the experimental ESI HCD spectra of lithium formate solutions and also support the existence of magic number clusters (MNCs) that have been observed. The simulations also provide strong evidence that the main fragmentation channel of such clusters involves neutral (LiHCOO) dimers.
分子动力学（MD）模拟非常适合用于阐明电喷雾电离（ESI）和高能碰撞解离（HCD）的各个方面，同时还能深入了解涉及中性物种的过程，这些过程在ESI、HCD和碰撞诱导解离（CID）中无法通过实验观察到。在此，我们利用温度解离分子动力学（TDMD）对携带单个正电荷的甲酸锂簇的HCD/CID进行建模。这些模拟成功地重现了甲酸锂溶液的实验ESI HCD光谱，也支持了已观察到的幻数簇（MNCs）的存在。模拟还提供了有力证据，表明此类簇的主要碎裂通道涉及中性（LiHCOO）二聚体。
