Search Results - "Honarparvar, B"

Theoretical Description of Electromagnetic Nonbonded Interactions of Radical, Cationic, and Anionic NH2BHNBHNH2 Inside of the B18N18 Nanoring by Monajjemi, M, Lee, V. S, Khaleghian, M, Honarparvar, B, Mollaamin, F

“…The electromagnetic nonbounded interactions of the NH2BHNBHNH2 molecule inside of the B18N18 ring have been investigated with hybrid density functional theory…”
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Density Functional Theory Study on the Complexation of NOTA as a Bifunctional Chelator with Radiometal Ions by Adeowo, F. Y, Honarparvar, B, Skelton, A. A

“…1,4,7-Triazacyclononane-1,4,7-triacetic acid (NOTA) is a key bifunctional chelator utilized for the complexation of metal ions in radiopharmaceutical…”
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DFT study of the interaction between DOTA chelator and competitive alkali metal ions by Frimpong, E., Skelton, A.A., Honarparvar, B.

“…This work investigates the DOTA―alkali metal ion (Li+, Na+ and K+ and Rb+) complexation using density functional theory. [Display omitted] •Binding efficiency…”
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Investigation of the binding free energies of FDA approved drugs against subtype B and C-SA HIV PR: ONIOM approach by Sanusi, Z.K., Govender, T., Maguire, G.E.M., Maseko, S.B., Lin, J., Kruger, H.G., Honarparvar, B.

“…This work investigates the binding affinities of the FDA approved HIV PR with both subtype B and C-SA HIV PRs using a two-layer ONIOM (DFT;…”
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Investigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design by Irani, S, Monajjemi, M, Honarparvar, B, Atyabi, Sm, Sadeghizadeh, M

“…The p53 tumor-suppressor gene encodes a nuclear phosphoprotein with cancer- inhibiting properties. The most probable cancerous mutations occur as point…”
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Thermodynamic Investigation of Enol↔Keto Tautomerism for Alcohol Sensors Based on Carbon Nanotubes as Chemical Sensors by Monajjemi, M., Mahdavian, L., Mollaamin, F., Honarparvar, B.

“…Single-walled carbon nanotubes (SWNT) are molecular-scale wires with high mechanical stiffness and strength. The faster response and substantially higher…”
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Substituent and solvent effects on the structural bioactivity and anticancer characteristic of catechin as a bioactive constituent of green tea by Monajjemi, M., Khosravi, M., Honarparvar, B., Mollaamin, F.

“…In this study, quantum chemical calculations using density functional theory and 6‐311G (d) basis set have been applied to analyze the substituent effect on…”
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Dielectric study of molecular association of polar–polar binary mixtures (Benzyl alcohol + Aliphatic alcohols) at 298.2 K by Fakhar, Z., Ghanadzadeh, A., Honarparvar, B.

“…Dielectric constants of the polar–polar binary mixtures (1-butanol + benzyl alcohol), (3-methyl-1-butanol + benzyl alcohol), (2-methyl-2-butanol + benzyl…”
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The effect of N-methylation of amino acids (Ac-X-OMe) on solubility and conformation: a DFT study by Md Abdur Rauf, Shah, Arvidsson, Per I, Albericio, Fernando, Govender, Thavendran, Maguire, Glenn E M, Kruger, Hendrik G, Honarparvar, Bahareh

“…N-Methylation has a significant impact on improving the oral bioavailability, lipophilicity and aqueous solubility of peptide-based lead drug structures. The…”
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NQR and NMR study of hydrogen bonding interactions in anhydrous and monohydrated guanine cluster model: A computational study by Monajjemi, M., Honarparvar, B., Nasseri, S. M., Khaleghian, M.

“…In this paper extensive systematic computational study has been carried out to justify hydrogen bonding interactions and their influence on the oxygen,…”
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A DFT study of hydrogen chemisorption on V (100) surfaces by Mollaamin, F., Baei, M. T., Monajjemi, M., Zhiani, R., Honarparvar, B.

“…In this study, hydrogen adsorption on the surface of vanadium at various positions (top, bridge, and central sites) was studied, and the binding energies of…”
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A theoretical thermochemical study of solute-solvent dielectric effects in the displacement of codon-anticodon base pairs by Monajjemi, M., Razavian, M. H., Mollaamin, F., Naderi, F., Honarparvar, B.

“…Quantum-chemical solvent effect theories describe the electronic structure of a molecular subsystem embedded in a solvent or other molecular environment. The…”
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Proline N-oxides: modulators of the 3D conformation of linear peptides through "NO-turns" by Farahani, Majid D, Honarparvar, Bahareh, Albericio, Fernando, Maguire, Glenn E M, Govender, Thavendran, Arvidsson, Per I, Kruger, Hendrik G

“…Small peptides are essential mediators of numerous physiological processes. Consequently, there is huge interest in the de novo design of peptides with a…”
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Theoretical Description of Electromagnetic Nonbonded Interactions of Radical, Cationic, and Anionic NH 2 BHNBHNH 2 Inside of the B 18 N 18 Nanoring by Monajjemi, M., Lee, V. S., Khaleghian, M., Honarparvar, B., Mollaamin, F.

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Theoretical study on the molecular electronic properties of salicylic acid derivatives as anti- inflammatory drugs by Mousavinezhad Sarasia, E., Soliman, M. E. S., Honarparvar, B.

“…A systematic computational study was carried out to determine the structural stability of salicylic acid derivatives as well as the acidic properties of the…”
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An ab initio quantum chemical investigation of solvent-induced effect on 14N-NQR parameters of alanine, glycine, valine, and serine using a polarizable continuum model by Monajjemi, M., Honarparvar, B., Haeri, H. H., Heshmat, M.

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