Theoretical assessments on the interaction between amino acids and the g-Mg₃N₂monolayer: dispersion corrected DFT and DFT-MD simulations

Abstract

The interaction of a few amino acids (AAs) with graphene-like magnesium nitride (g‒Mg3N2) monolayer has been investigated with density functional theory (DFT) simulations. The Mg site was found to cause...

Identification of 4-acrylamido-N-(pyridazin-3-yl)benzamide as anti-COVID-19 compound: a DFTB, molecular docking, and molecular dynamics study

“…Ganji and co-workers showed that optimization of each interaction can be used to optimize the entire system. 39 In our study, the same approach has been used to explore the Z144 –active site amino acid interactions. The model systems were relaxed initially to estimate the interaction energies.…”

Metallic–semiconducting transition and spin polarized–unpolarized transition in a single molecule with a negative Poisson's ratio

“…We also check the influence of the dispersion interactions on structural optimization. [28][29][30][31] We take two configurations (with and without a strain) as examples, and reoptimize them by employing both Grimme DFT-D2 and Grimme DFT-D3 methods. For our negative-Poisson's-ratio systems, under a longitudinal compressive/tensile strain, the lateral width is the most important geometric parameter, and we find that the absolute values of variation ratios of the widths are all smaller than 1.3%, and most of them are smaller than 0.6%, compared with that of a conventional DFT method without dispersion correction (see the ESI †).…”

Identification of biomolecule-based electronic materials from a first-principles study of aliphatic amino acids

“…To evaluate the accuracy of the current computational method, the interaction energy was calculated using the high-level quantum chemistry second-order Møller–Plesset (MP2) theory during the self-consistent field calculation. 24,25…”

“…To evaluate the accuracy of the current computational method, the interaction energy was calculated using the high-level quantum chemistry second-order Møller-Plesset (MP2) theory during the self-consistent field calculation. 24,25 A finite differences method is used to calculate the elastic stiffness tensor, with each atom displaced in each direction by AE0.01 Å, a plane wave cut-off of 1000 eV, and k-point sampling of 2 Â 2 Â 2. The band structure of the amino acids is calculated using the HSE06 hybrid functional.…”