Abstract
The multiscaling quantum mechanics/molecular mechanics (QM/MM) approach was introduced in 1976, while the extensive acceptance of this methodology started in the 1990s. The combination of QM/MM approach with molecular dynamics (MD) simulation, otherwise known as the QM/MM/MD approach, is a powerful and promising tool for the investigation of chemical reactions’ mechanism of complex molecular systems, drug delivery, properties of molecular devices, organic electronics, etc. In the present review, the main methodologies in the multiscaling approaches, i.e., density functional theory (DFT), semiempirical methodologies (SE), MD simulations, MM, and their new advances are discussed in short. Then, a review on calculations and reactions on metalloproteins is presented, where particular attention is given to nitrogenase that catalyzes the conversion of atmospheric nitrogen molecules N₂ into NH₃ through the process known as nitrogen fixation and the FeMo-cofactor.
Funder
Bodossaki Foundation
National and Kapodistrian University of Athens
Subject
Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science
Cited by
24 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献
1. The formation and stability of 3D and 2D materials;Progress in Crystal Growth and Characterization of Materials;2024-02
2. Biomolecular dynamics in the 21st century;Biochimica et Biophysica Acta (BBA) - General Subjects;2024-02
3. DP/MM: A Hybrid Model for Zinc–Protein Interactions in Molecular Dynamics;The Journal of Physical Chemistry Letters;2024-01-10
4. Exploration of biochemical reactivity with a QM/MM growing string method;Physical Chemistry Chemical Physics;2024
5. QM/MM Methods;ACS In Focus;2023-12-12