Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.
J Phys Chem Lett. 2022 Jul 14;13(27):6349-6358. doi: 10.1021/acs.jpclett.2c01258. Epub 2022 Jul 8.
Multifunctional systems, such as molecular switches, exhibit multifunnel energy landscapes associated with the alternative functional states. In this contribution the multifunnel organization is decoded from dynamical signatures in the first passage time distribution between reactants and products. Characteristic relaxation rates are revealed by analyzing the kinetics as a function of the observation time scale, which scans the underlying distribution. Extracting the corresponding dynamical signatures provides direct insight into the organization of the molecular energy landscape, which will facilitate a rational design of target functionality. Examples are illustrated for multifunnel landscapes in biomolecular systems and an atomic cluster.
多功能系统，如分子开关，表现出与替代功能状态相关的多漏斗能景观。在本贡献中，从反应物和产物之间的首次通过时间分布中的动态特征来解码多漏斗组织。通过分析动力学作为观察时间尺度的函数，可以揭示特征弛豫率，该时间尺度扫描基础分布。提取相应的动力学特征提供了对分子能量景观组织的直接洞察，这将有助于目标功能的合理设计。本文举例说明了生物分子系统和原子团簇中的多漏斗景观。
