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RISA joint QM/MD study on α-, β- and γ-cyclodextrins in selective complexation with cathinone
behavior. DFT calculations indicate that cathinone has the most stable complex with γ-CD in
comparison to the α- and β-CDs. Natural bond orbital and quantum theory of atoms in molecules
analyses reveal that the electrostatic interactions between...
RNA aptasensor based on gold nanoparticles for selective detection of neomycin B, molecular approach
of the aptamer and gold nanoparticles
decreases. Moreover, the analysis of the electrostatic interactions between the aptamer and neomycin B shows a reduction
in the tendency of the aptamer to interact with the gold nanoparticles, signifcantly...
Ortho-phenylenediamine Based Bis-ureas as the Ion Selective Sensors; A QM/MD Study
Density functional theory dispersion corrected (DFT-D3) calculations and molecular dynamic (MD) simulation were applied to investigate the sensing ability of four types of receptors (RCs) composed of the ortho-phenylenediamine ...
Theoretical Design of Aptasensor Based on the Gold nanoparticles
with the aptamer binding site, due to the strong hydrogen bond formation. Moreover, the obtained results indicate that electrostatic interactions are the driving forces of complex formation....
DFT investigation and molecular dynamic simulation on the selectivecomplexation of cis-cyclic nanopeptides with alkaline earth metalions
Sr2+ ions in water.
Natural bond orbital analysis indicates that charge transfers from oxygen and
nitrogen atoms of CPs to the metal ions reveals that electrostatic interaction
between the metal ion and CPs is an important factor...
DFT Study on the Selective Complexation of B12N12 Nanocage with Alkali Metal Ions
(QTAIM) analyses, reveal that the electrostatic interaction between the BN and metal ions can be considered as the driving force for complex formation in which the role of water is of significance. Density of states (DOSs) analysis of the BN nanocage...
A combined MD/QM study on the sensing mechanism of Pb 2+ by glutathione functionalized gold nanoparticles
Selective determination and detection of Pb2+in the environment is of importance. Pure and functionalized gold nanoparticles -AuNPs- have an interesting ability for selective sensing of different analytes, especially, heavy ...
MD/QM modeling of the modified gold nanoparticles and investigation of their sensing ability for selective detection of melamine
their resistance against aggregation. Moreover, MTT-AuNPs have an interesting ability for selective detection of melamine in the presence of different analytes, due to hydrogen bond formation of NH⋯N and NH⋯O. Moreover, electrostatic interactions are the driving...
Theoretical design and experimental study on the gold nanoparticles based colorimetric aptasensors for detection of neomycin B
and electrostatic interactions may be the driving force of the NB complexation. A greater affinity of AP-M18 against NB can be explained by the possible stronger donor-acceptor interactions. A good agreement between different predicted properties...
A molecular approach on the ability of functionalized gold nanoparticles for selective sensing of Hg2+
of the QM calculations, Hg2+ has a strong electrostatic interaction with the COO– groups of the MCA on the AuNPs surface. This metal ion acts as a linkage agent between the MCA-AuNPs, which facilitates the nanoparticle aggregation, through the elimination...