Quantum chemical study on the interaction of some bisphosphonates and Ca2+: The role of molecular electrostatic potentials in the prediction of binding geometry

1992 ◽  
Vol 6 (4) ◽  
pp. 303-314 ◽  
Author(s):  
J.-P. Bj�rkroth ◽  
M. Per�kyl� ◽  
T. A. Pakkanen ◽  
E. Pohjala
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Electrostatic Potentials ◽  
Molecular Electrostatic Potentials

Quantum chemical study in exploring the role of donor→acceptor interactions in 1,3-bis carbene-stabilized guanidinium cations

2021 ◽  
Vol 27 (3) ◽  
Author(s):  
Pravin J. Wanjari ◽  
Tejender Singh ◽  
Firdoos Ahmad Sofi ◽  
Prasad V. Bharatam
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Donor Acceptor

Quantum chemical study on the role of water in the reaction of singlet methoxysulfonyl nitrene CH3OS(O)2N

2018 ◽  
Vol 706 ◽  
pp. 548-552 ◽  
Author(s):  
Benni Du ◽  
Weichao Zhang
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

The role of arsenic in the hydrolysis and DNA metalation processes in an arsenous acid–platinum(ii) anticancer complex

2017 ◽  
Vol 19 (2) ◽  
pp. 1328-1334 ◽  
Author(s):  
T. Marino ◽  
A. Parise ◽  
N. Russo
Keyword(s):  
Anticancer Drugs ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Purine Base

A DFT quantum chemical study on the aquation process of [Pt(μ-NHC(CH3)O)2ClAs(OH)2] arsenoplatinum compound and DNA purine base metalation by its aquated product has been undertaken to examine the differences and similarities with previously proposed platinum containing anticancer drugs.

Dominant Role of C−Br···N Halogen Bond in Molecular Self-Organization. Crystallographic and Quantum-Chemical Study of Schiff-Base-Containing Triazoles

2004 ◽  
Vol 108 (33) ◽  
pp. 12327-12332 ◽  
Author(s):  
Sławomir Berski ◽  
Zbigniew Ciunik ◽  
Krzysztof Drabent ◽  
Zdzisław Latajka ◽  
Jarosław Panek
Keyword(s):  
Schiff Base ◽  
Quantum Chemical ◽  
Halogen Bond ◽  
Dominant Role ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Self Organization

IMPORTANCE OF CHARGE TRANSFER EXCITATIONS IN DNA ELECTRON SPECTRUM: A ZINDO SEMIEMPIRICAL QUANTUM-CHEMICAL STUDY

2004 ◽  
Vol 18 (16) ◽  
pp. 825-831 ◽  
Author(s):  
E. B. STARIKOV
Keyword(s):  
Charge Transfer ◽  
Quantum Chemical ◽  
Spectral Band ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Molecular Orbitals ◽  
Base Pairs ◽  
Purine Base ◽  
Dna Conformations

Electron spectra of DNA model compounds, adenosine-thymidine and guanosine-cytidine nucleoside base pairs, as well as the relevant homogeneous stacked base pair steps in A-DNA and B-DNA conformations, were investigated using ZINDO semiempirical quantum-chemical method. This work confirms that, in DNA with intact Watson–Crick hydrogen bonding and base stacking, the highest occupied molecular orbitals (HOMO) are residing on purine base residues, whereas the lowest unoccupied molecular orbitals (LUMO) — on pyrimidine base residues. In general, the present results are satisfactorily comparable with the available experimental data. The role of charge transfer excitations in the polymer DNA 260 nm spectral band is discussed.

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