Powerful Tool for Investigating Noble Metal Liganded Nanoclusters
Quantum Mechanics/Molecular Mechanics (QMMM) is a valuable approach for studying complex molecular systems. By combining the accuracy of Quantum Mechanics with the speed of Molecular Mechanics, QMMM methods offer insights into electronic properties of molecules such as DNA and proteins. This methodology, exemplified by the ONIOM method, is widely used in computational chemistry software like Gaussian. Research on noble metal nanoclusters and their bio-applications showcases the effectiveness of QMMM techniques in predicting structural and optical characteristics. Studies on silver trimers intercalated in DNA reveal unique nonlinear properties with potential bioimaging applications.
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Department of Chemistry Department of Chemistry Faculty of Science Faculty of Science University of Zagreb University of Zagreb www.compchemday.org www.compchemday.org Quantum Mechanics/Molecular Mechanics: Quantum Mechanics/Molecular Mechanics: Powerful Tool for Investigating Noble Metal Liganded Nanoclusters for Bio-Applications Martina Peri Bakuli a,b a Faculty of Chemistry and Technology, University of Split, Ru eraBo kovi a 35, 21000 Split, Croatia b Center of Excellence for Science and Technology-Integration of Mediterranean Region (STIM) at Interdisciplinary Center for Advanced Sciences and Technology (ICAST), University of Split, Polji ka cesta 35, 21000 Split, Croatia
Quantum Mechanics/Molecular Mechanics: Quantum Mechanics/Molecular Mechanics: Powerful Tool for Investigating Noble Metal Liganded Nanoclusters for Bio-Applications When it's appropriate to use Quantum Mechanics/Molecular Mechanics (QMMM)? www.compchemday.org www.compchemday.org When investigating electronic (subatomic) molecular properties of complex molecular systems (examples: DNA, protein, ...) Goal of QMMM method is to combine ACCURACY of Quantum Mechanics with the SPEED of Molecular Mechanics (MM) method Quantum Mechanics methods: ab initio (Hartree-Fock), semiempirical approach (MNDO, AM1, PM7...) and Density Functional Theory Molecular Mechanics (Force Fields: Amber, CHARMM, Gromos, OPLS, UFF...) ONIOM METHOD? Widely used QMMM approach implemented in Gaussian computational chemistry software.
Quantum Mechanics/Molecular Mechanics: Quantum Mechanics/Molecular Mechanics: Powerful Tool for Investigating Noble Metal Liganded Nanoclusters for Bio-Applications www.compchemday.org www.compchemday.org QMMM method approach examples: In this paper the ONIOM method (QMMM) successfully Zwitterion liganded nanocluster in electrostatic environment of the "pull" of zwitterionic ligands. was on gold used Structural properties (OPA and TPA) were predicted confirmed by experiments. and optical and Ligand shell size effects on one- and two-photon excitation fluorescence of zwitterion functionalized gold nanoclusters, Peri M. et al. Phys. Chem. Chem. Phys., 2019,21, 23916- 23921
Quantum Mechanics/Molecular Mechanics: Quantum Mechanics/Molecular Mechanics: Powerful Tool for Investigating Noble Metal Liganded Nanoclusters for Bio-Applications www.compchemday.org www.compchemday.org In this paper the ONIOM method (QMMM) was employed for investigating small silver trimer (Ag3) intercalated in two types of DNA moleculed (CG and AT rich) Structural and optical properties (OPA and TPA) were predicted and showed that CG rich DNA molecules together with intercalated silver trimer have rich potential in bioimaging applications! Why Do Silver TrimersWhy Do Silver Trimers Intercalated in DNA Exhibit Unique Nonlinear Properties That Are Promising for Applications? V. Bona i -Kouteck et al. J. Phys. Chem. Lett. 2018 9 (10), 2584-2589
