CMSP Lesson Series (Atomistic Simulation Seminar Series): Polarizable embedding QM/MM: (...) скачать в хорошем качестве

CMSP Lesson Series (Atomistic Simulation Seminar Series): Polarizable embedding QM/MM: (...)

CMSP Lesson Series (Atomistic Simulation Seminar Series): Polarizable embedding QM/MM: from properties to dynamics Speker: Lorenzo Cupellini (Dipartimento di Chimica e Chimica Industriale, Università di Pisa) This lecture series will cover the following topics: Introduction to Polarizable embedding QM/MM methods (QM/MMPol) as a technique to tackle complex systems. Theory and Applications of integrating QM/MMPol to describe electronic excitations and its interface with studying dynamics using the polarizable AMOEBA force field. Illustration of the use of OpenMMPol, a new open-source modular library that can be interfaced with QM codes to access polarizable QM/MM models. Relevant references that will be presented during my lectures are included below: [1] Bondanza et al., Phys. Chem. Chem. Phys. 2020; 22, 14433 [2] Nottoli et al., WIREs Comput Mol Sci. 2023; 13, e1674 [3] Bondanza et al., J. Chem. Phys. 2024; 160, 134106