Search
CSV
RISDrug-DNA interaction, A joint DFT-D3/MD study on the Safranal as an anticancer and DNA nanostructure model
simulations were executed for 35 ns in water. Binding energy analysis in three definite parts of the B-DNA and comparison between different contributions of the binding energy shows that van der Waals energy part of the interaction is impressive among...
A theoretical study on the [Al(DFX)2]3-, [Fe(DFX)2]3- and [Ga(DFX)2]3- complexes
In this work, density functional theory (DFT) study on the electronic structures and binding energies of deferasirox coordinated to Al3+, Fe3+ and Ga3+ metal ions was carried out, using the CAM-B3LYP/6-31G level of the theory in the water...
Structural, electronic and magnetic properties of Fen@C60 and Fen@C80 (n=2–7) endohedral metallofullerene nano-cages: First principles study
. It is found that the encapsulated Fen clusters inside icosahedral C80 are
energetically favorable while Fen@C60 metallofullerene nano-cages are not. The binding energies of the
Fen encapsulated in C60 are positive and increase with the number...
A DFT study on the complex formation between desferrithiocin and metal ions (Mg2+, Al3+, Ca2+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+)
energies of the desferrithiocin and various metal ions with different spin states. The binding affinity of desferrithiocin to Fe3+ (log b2 = 23.88) showed that the desferrithiocin can scavenge the excess iron(III) from the labile sources. Also, the binding...
Molecular dynamic simulation and DFT study on the Drug-DNA interaction; Crocetin as an anticancer and DNA nanostructure model
in water. Three definite parts of the B-DNA were considered in analyzing the best interactive site from the thermodynamic point of view. Binding energy analysis showed that van der Waals interaction is the most important part related to the reciprocal O...
The role of the electronic structure and solvent in the dye sensitized solar cells based on Zn-porphyrins; Theoretical study
-porphyrin derivatives in the gas
phases, methanol (MeOH) and tert-buthanol (t-BuOH). Also, open-circuit photovoltage
(VOC), exciton binding energy (EBE), light harvesting efficiency (LHE), the free energy
change of regeneration (∆Gregen...
Two new copper and nickel complexes of pyridine-2,6-dicarboxylic acid N-oxide and their proton transferred salt: Solid state and DFT insights
As part of ongoing studies of the effects of O-donor ligands based on pyridine-2,6-dicarboxylic acid N-oxide on the geometry, topology and dimensionality of their metal complexes, the salt (H9a-acr)2(pydco)·2H2O (1) and ...
Accurate DFT studies on crystalline network formation of a new Co(II) complex bearing 8−aminoquinoline
. It should be noted that dispersion corrected density functional theory (DFT−D) calculations of the binding energy of non−covalent interactions prove that N–H...S HBs govern the formation of the crystalline 3D network....
Computational modeling of the photovoltaic activities in EABX3 (EA=ethylammonium, B=Pb, Sn, Ge, X=Cl, Br, I) perovskite solar cells
elevates the electron driving force (eVOC) and decreases |VRP|. A different behavior for the electron transfer rate constant (kinj.) against to the dynamic parameters of eVOC and exciton binding energy (EBE) of the photosensitizers was found. Moreover...