The influence of flexibility on the spectroscopic properties for organic molecules in solution: A theoretical study applied to A3R polypeptide

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

“…NMR spectroscopy is a very powerful technique for determining fundamental characteristics of isolated molecules, such as neutral or charged polymers determining isomeric characteristics or even behavior in the distribution of atomic charges. 25,26 In solution, it characterize interactions between solutesolvent and have been applied in conjunction with Monte Carlo 27 or MD 28 simulation techniques for the inclusion of solvent effects on this nuclear property [29][30][31] . Allied to this technique, the absorption spectrum is able to determine electrical characteristics that are strongly influenced by solute-solvent interactions, especially for polar and protic solvents such as water 32,33 .…”

Stability and Structural Analysis of A6R Polypeptide Nanosheets: A Theoretical Study Using the Classical Molecular Dynamics Simulation

“…19−23 In this sense, these polypeptide structures composed of carbon, nitrogen, oxygen, hydrogen, and sometimes sulfur have captured significant efforts aimed at understanding their mechanism of self-aggregation and selforganization. 19,20 In addition, the elucidation of their interaction details with solvent media, 24 which may affect their spectroscopic properties, 25 or even the understanding of their interactions with lipid membranes to evaluate the potential use of their antibacterial properties 26 has also attracted considerable attention lately. Furthermore, other properties such as biocompatibility and ease in the preparation process 7,18,19,27,28 make these organic materials extremely promising for use in several areas of development.…”

“…In the last decade, several nanostructured materials have been the object of studies with potential applicability in nanoelectronics , and nanobiomedicine, − besides transporting drugs ,,, and other vast applications in biotechnology. − Some of these new materials are composed mainly of agglomerates of amino acids called polypeptides whose structures in β-sheet form favor their self-organization giving rise to nanostructures that can range from membranes to sheets, nanotubes, nanofibers, nanoparticles, nanoribbons, and nanobots. − In this sense, these polypeptide structures composed of carbon, nitrogen, oxygen, hydrogen, and sometimes sulfur have captured significant efforts aimed at understanding their mechanism of self-aggregation and self-organization. , In addition, the elucidation of their interaction details with solvent media, which may affect their spectroscopic properties, or even the understanding of their interactions with lipid membranes to evaluate the potential use of their antibacterial properties has also attracted considerable attention lately. Furthermore, other properties such as biocompatibility and ease in the preparation process ,,,, make these organic materials extremely promising for use in several areas of development.…”