CMSP Lesson Series (Atomistic Simulation Seminar Series): Polarizable embedding QM/MM: (...)
Автор: ICTP Condensed Matter and Statistical Physics
Загружено: 2024-05-29
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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
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