Farah Marsusi

We have previously parameterized a coarse-grained representation of span60 for use with the Martini 3 force field and employed it to simulate niosome bilayers. In this study, we extend this simulation framework to investigate the formation and dynamics of three-dimensional niosomes under varying cholesterol concentrations. Specifically, we focus on niosomes loaded with gallic acid (GA) for practical applications. We explore how GA influences the structural parameters of niosomes, including density, radius of gyration (Rg), thickness, and area per lipid (APL). These parameters are essential for evaluating niosome formation, stability, and phase transition temperature. Additionally, we report the distribution of GA molecules inside the niosome, along with the potential of mean force (PMF) profiles for transferring a GA molecule from the niosome core through the bilayer.

The design and identification of solid electrolytes can lead to finding safer and more efficient solid state batteries in a wider temperature range for fuel cells. There are more than 200,000 crystal structures in the ICSD database for finding solid electrolytes, and among them, more than 44,000 experimental structures have been considered in the search for solutions for advances in energy storage. Therefore, before making solid electrolytes, we need new calculation methods so that we can choose the appropriate structure among all these existing structures with the help of it, more quickly and accurately than in the past. Super ionic conductor solids are one of the main components in energy storage and conversion, and the development of these new conductors is impossible without a comprehensive understanding of ion migration mechanisms in these structures. NaSICON is an oxide-based solid electrolyte with a three-dimensional framework. NZP (NaZr2P3O12) and rhombohedral LiZr2P3O12 (LZP) are the two prototypes of all NaSICONs. In this research, with a new computational approach, we showed that by changing the sodium ion with lithium in the structure of NaSICONs, the amount of activation energy, which plays a decisive role in the design and production of all-solid-state batteries, changes and we have answered the question whether with this change, the path of movement of sodium and lithium ions inside the crystal structure remains constant or not.

Based on density functional theory (DFT) at the B3LYP level, we investigated the interaction of DNA nucleobases with carbon nano-rings in armchair and zigzag shapes. Van der Waals correction was applied to describe the long range term of bipolar interaction. Results indicate that a net electric charge was not transferred between the DNA bases and the carbon nano-rings. This indicates the interaction is of physical type. Outcomes show the following order for the strength of the interaction between the carbon nano-ring (9,9) and the four DNA nucleobases: guanine > adenine > cytosine > thymine. The corresponding order for the zigzag carbon nano-ring (15.0) is adenine ≈ guanine > cytosine > thymine, suggesting carbon nano-ring (9,9) may have a potential to specify the sequencing of DNA.

We investigate the electronic response of single-walled carbon nanotubes (SWCNTs) and a carbon nanobelt (CNB) to N-linked and O-linked SARS-CoV-2 spike glycoproteins, using ab initio quantum mechanical approach. The CNTs are selected from three zigzag, armchair, and chiral groups. We examine the effect of carbon nanotube (CNT) chirality on the interaction between CNTs and glycoproteins. Results indicate that the chiral semiconductor CNTs clearly response to the presence of the glycoproteins by changing the electronic band gaps and electron density of states (DOS). Since the changes in the CNTs band gaps in the presence of N-linked are about two times larger than the changes in the presence of the O-linked glycoprotein, chiral CNT may distinguish different types of the glycoproteins. The same results are obtained from CNBs. Thereby, we predict CNBs and chiral CNTs have suitable potential in sequential analysis of N- and O-linked glycosylation of the spike protein.

Three-dimensional (3D) excitonic complexes influence the optoelectronic properties of bulk semiconductors. More generally, correlated few-particle molecules and ions, held together by pairwise Coulomb potentials, play a fundamental role in a variety of fields in physics and chemistry. Based on statistically exact diffusion quantum Monte Carlo calculations, we have studied excitonic three- and four-body complexes (trions and biexcitons) in bulk 3D semiconductors, as well as a range of small molecules and ions in which the nuclei are treated as quantum particles on an equal footing with the electrons. We present interpolation formulas that predict the binding energies of these complexes, either in bulk semiconductors or in free space. By evaluating pair distribution functions within quantum Monte Carlo simulations, we examine the importance of harmonic and anharmonic vibrational effects in small molecules.

Three-dimensional (3D) excitonic complexes influence the optoelectronic properties of bulk semiconductors. More generally, correlated few-particle molecules and ions, held together by pairwise Coulomb potentials, play a fundamental role in a variety of fields in physics and chemistry. Based on statistically exact diffusion quantum Monte Carlo calculations, we have studied excitonic three- and four-body complexes (trions and biexcitons) in bulk 3D semiconductors as well as a range of small molecules and ions in which the nuclei are treated as quantum particles on an equal footing with the electrons. We present interpolation formulas that predict the binding energies of these complexes either in bulk semiconductors or in free space. By evaluating pair distribution functions within quantum Monte Carlo simulations, we examine the importance of harmonic and anharmonic vibrational effects in small molecules.

We investigate the effect of glycoproteins on the optical properties of carbon nanotubes (CNTs) and carbon nanorings (CRNs), using density functional theory (DFT). Long rang correlation interactions are added by introducing van der Waals interaction. Our results show that the electronic and optical properties of both these materials are influenced by glycoprotein, which depends on their chirality and size. DFT can be used to predict the desired chirality and size of these nanomaterials. According to our outcomes, the predicted CNTs and CRNs may be chosen as the best sensitive and suitable candidates to use as bio-sensor materials.