Journal
MOLECULES
Volume 27, Issue 9, Pages -Publisher
MDPI
DOI: 10.3390/molecules27092660
Keywords
multiscale calculations; QM/MM; DFT; semi-empirical; molecular dynamics; molecular mechanics; metalloproteins; chemical reactions; nitrogenase; FeMoco
Funding
- Bodossaki Institution
- National and Kapodistrian University of Athens, Special Accounts for Research Grants [KE 17034]
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The multiscaling quantum mechanics/molecular mechanics (QM/MM) approach is a powerful tool for investigating chemical reactions' mechanisms, drug delivery, molecular devices properties, etc. This review briefly discusses the main methodologies in multiscaling approaches and provides a review on calculations and reactions on metalloproteins.
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 N-2 into NH3 through the process known as nitrogen fixation and the FeMo-cofactor.
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