A6H polypeptide membranes: Molecular dynamics simulation, GIAO-DFT-NMR and TD-DFT spectroscopy analysis

Molecular dynamic simulations, GIAO‐NMR and TD‐DFT spectroscopy analyze for zwitterionic isoleucine (ILE)N, 1 ≤ N ≤ 6, in water solution

“…This comparison between theoretical and experimental results validates the methodology used in this work and indicates physical–chemical means so that nanostructures formed by (ILE) N amino acid sequences type can be characterized in terms of their basic morphology considering the number of amino acids that compose them, from results of nuclear magnetic resonance experiments. The experimental work by Castelletto et al 58 and the theoretical work by Andrade and Colherinhas 59 are examples of how NMR spectroscopy can be employed to evaluate peptide membranes and how our theoretical methodology can be used to estimate the interference of the morphological structure (due to peptide self‐assembly) in the magnetic signature of the compounds that compose it, respectively.…”

Comparative Theoretical Study of Quinazolinone Derivatives in Different Solvents and Gas Phase. A Density Functional Theory (DFT) Calculations

“…Observed electronic spectra and TD-DFT calculations of all the derivatives in gas and different solvents are tabulated in Table 8, which comprises of rst excitation energy (E (H→L) ), wavelengths of rst three excitations HOMO→LUMO (H→L), HOMO→LUMO + 1(H→L + 1) and HOMO→LUMO + 2 (H→L + 2) and oscillator frequency (f) [10,[42][43]. Thus, excitation energy (E) and wavelength (𝛌) explain themselves.…”

Exploring How System Dimensions and Periodic Boundary Conditions Influence the Molecular Dynamics Simulation of A6H Peptide Self-Assembly Nanostructures

“…In this work, our objective is to explicitly evaluate the effects of increasing the simulation area of a peptide membrane composed of A 6 H, considering a direct comparison between a small and large surface system. The A 6 H system was chosen due to its composition of a reasonably short peptide that forms membranes with a high alignment of peptide β-sheets, and it has results discussed and compared both theoretically and experimentally . Our focus is not on a discussion of the membrane properties’ results per se but rather on how they may differ when considering the simulation of a membrane with an area nine times larger than the conventional size.…”