Non-covalent interactions of Cysteine onto C60, C59Si, and C59Ge: A DFT study

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between Cysteine (C3H7NO2S) and fullerene nanocages, C60, in a vacuum. As the frequent introduction of elements as impurities into the structure of nanomaterials can increase the intensity of intermolecular interactions, nanocages doped with silicon and germanium have also been studied as adsorbents C59Si and C59Ge. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. For this purpose, various functionals, such as B3LYP-D3, ωB97XD, and M062X, have been used. One of the most suitable basis functionals for the systems studied in this research is 6-311G (d), which has been used in both optimization calculations and calculations related to wave function analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules were consistent and favored physical adsorption in all systems. Germanium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: C60: 5.996, C59Si: 5.309, and C59Ge: 5.188 eV at B3LYP-D3/6-311G (d) model chemistry. The adsorption sensitivity increased when an amino acid molecule interacted with doped C60, and this capability could be used to design a nanocarrier to detect Cysteine amino acids.

Intermolecular Interactions Between Serine and C60, C59Si, and C59Ge: A DFT Study

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between Serine (C3H7NO3) and fullerene nanocages, C60, in vacuum. As the frequent introduction of elements as impurities into the structure of nanomaterials can increase the intensity of intermolecular interactions, nanocages doped with silicon and germanium have also been studied as adsorbents, C59Si and C59Ge. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. For this purpose, various functionals, such as B3LYP-D3, ωB97XD, and M062X, have been used. One of the most suitable basis functionals for the systems studied in this research is 6-311G (d), which has been used in both optimization calculations and calculations related to wave function analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules were consistent and in favor of physical adsorption in all systems. Germanium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: C60: 5.996, C59Si: 5.309, and C59Ge: 5.188 eV at B3LYP-D3/6-311G (d) model chemistry. The sensitivity of the adsorption increased when an amino acid molecule interacted with doped C60, and this capability could be used to design nanocarrier to detect Serine amino acid.

Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes

Fullerenes, with their extensive application potentials, have been receiving attention for their possible usage as drug delivery vehicles and devices for sensor technologies. In this work, the optimized molecular geometries, some diagnostic geometric parameters, electronic characteristics, natural bond orbital examinations and the interaction phenomena between C60, Si- or Al-doped C60 and phenylalanine amino acid molecule were investigated by the quantum mechanical calculations. It is observed that the impurity addition and using water as the solvent intensify the interaction between fullerene and amino acid system. These lead to various alterations in the electronic properties and NH stretching values of the clusters studied.

Interactive Auditory Navigation in the Molecular Structures of Amino Acids: A Case Study Using Multiple Concurrent Sound Sources Representing Nearby Atoms

We are interested in sonifying the molecular structures of amino acids. This paper describes the context and the first design choices for our approach. So far, we believe an amino acid molecule is too complex to be perceived at once. Therefore, we have designed an interactive form of sonification in which the listener navigates through the molecule over the network of carbon atoms. We describe our different approaches and discuss the topic of immediacy: the time it takes to recognize the structure surrounding the listener’s position while navigating. Furthermore, we touch upon the question how many atoms we can sonify simultaneously and the role auditory masking plays in this context. To overcome auditory masking, we propose to use irregular but easy to recognize sounds. We conclude with an interest in a three-dimensional navigation environment using general molecular structures for further research and development.

On the influence of low-energy ionizing radiation on the amino acid molecule: Valine case

New data on the valine molecule (C5H11NO2) fragmentation under the low-energy electron-impact are presented. These data are related to the formation of ionized products due to the ionizing radiation influence on the above amino acid molecule. A series of the fragments produced are identified by applying an extensive DFT-theory approach. The results obtained allowed the principal pathways of the valine molecule fragmentation to be found. The absolute appearance energies of some fragments are both measured experimentally and calculated theoretically. The experimental and theoretical data are compared and analysed.