Nuclear-Electronic Orbital Quantum Mechanical/Molecular Mechanical Real-Time Dynamics.

ABSTRACT: Simulating the nuclear-electronic quantum dynamics of large-scale molecular systems in the condensed phase is key for studying biologically and chemically important processes such as proton transfer and proton-coupled electron transfer reactions. Herein, the real-time nuclear-electronic orbital time-dependent density functional theory (RT-NEO-TDDFT) approach is combined with a hybrid quantum mechanical/molecular mechanical (QM/MM) strategy to enable the accurate description of coupled nuclear-electronic quantum dynamics in the presence of heterogeneous environments such as solvent or proteins. The densities of the electrons and quantum protons are propagated in real time, while the other nuclei are propagated classically on the instantaneous electron-proton vibronic surface. This approach

SUBMITTER: Chow M 

PROVIDER: S-EPMC11401051 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature