Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Review on the QM/MM Methodologies and Their Application to Metalloproteins
Δημιουργός/Συγγραφέας:	Tzeliou, Christina Eleftheria Mermigki, Markella Aliki [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter
Ημερομηνία:	2022-04-20
Γλώσσα:	Αγγλικά
ISSN:	1420-3049
DOI:	10.3390/molecules27092660
Άλλο:	35566011
Περίληψη:	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.
Τίτλος πηγής δημοσίευσης:	Molecules (Basel, Switzerland)
Τόμος/Κεφάλαιο:	27
Τεύχος:	9
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Χημική τεχνολογία[EN] Chemical technolgy [EL] Ατομική φυσική (συμπ. μοριακή φυσική, σχετικότητα, κβαντική θεωρία και φυσική στερεάς κατάστασης)[EN] Atomic physics (Incl. molecular physics, relativity, quantum theory, and solid state physics)
Λέξεις-Κλειδιά:	Multiscale calculations QM/MM Density Functional Theory Semi-empirical Molecular Dynamics (MD) Molecular mechanics Metalloproteins Chemical reactions Nitrogenase FeMoco
Κάτοχος πνευματικών δικαιωμάτων:	© 2022 by the authors
Όροι και προϋποθέσεις δικαιωμάτων:	This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
Ηλεκτρονική διεύθυνση με ανοικτή πρόσβαση (link):	https://www.mdpi.com/1420-3049/27/9/2660
Σημειώσεις:	M.A.M. acknowledges Bodossaki Institution for financial support. D.T. acknowledges the National and Kapodistrian University of Athens, Special Accounts for Research Grants for supporting of this research through the project ‘‘SONFM’’ (KE 17034).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο