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The recent experimental characterization of B80- via photoelectron spectroscopy stimulated renewed interest in exploring B80 clusters. Here, a D3h-symmetric B80 bilayer structure has been proposed using density functional theory…
The enterobacteria lambda phage is a paradigm temperate bacteriophage. Its lysogenic and lytic life cycles echo competition between the DNA binding $\lambda$-repressor (CI) and CRO proteins. Here we scrutinize the structure, stability and…
We engineered a microfluidic platform to study the effects of bioactive glass nanoparticles (BGNs) on cell viability under static culture. We incorporated different concentrations of BGNs (1%, 2%, and 3% w/v) in collagen hydrogel (with a…
The role of the rigidity of a peptide chain in its equilibrium dynamics is investigated within a realistic model with stringent microscopically derived coupling interaction potential and effective on-site potential. The coupling interaction…
We investigate the lattice structure of heterostructures comprising of ferroelectric BaTiO$_3$ (BTO) thin films and BaBiO$_3$ (BBO), the insulating parent-compound of the high Tc superconductor. Motivated by theoretical predictions of…
We consider a Bogolibov-de Geenes (BdG) Hamiltonian, which is a non-Hermitian Hamiltonian with pseudo-Hermiticity, for a system of (pseudo) spin-$1/2$ bosons in a honeycomb lattice under the condition that the population difference between…
During the formation of a thrombus, the architecture of the growing platelet aggregate is heterogeneous, with areas of dense and loosely packed platelets. The surface of activated platelets facilitate biochemical coagulation reactions that…
Nanoparticles (NPs) based on the polymer poly (lactide-co-glycolide) acid (PLGA) have been widely studied in developing delivery systems for drugs and therapeutic biomolecules, due to the biocompatible and biodegradable properties of the…
Symmetric and antisymmetric structure functions from electromagnetic deep inelastic scattering of charged leptons off spin-1/2 hadrons are investigated in the framework of a top-down holographic dual description. We consider the BPST…
Highly oriented solid-supported lipid membranes in stacks of controlled number $N \simeq 16$ (oligo-membranes) have been prepared by spin-coating using the uncharged lipid model system 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC). The…
The putative ground-state structures of 13-atom Cu and Ag clusters have been studied using ${\it ab \: initio}$ molecular-dynamics (AIMD) simulations based on the density-functional theory (DFT). An ensemble of low-energy configurations,…
Quantum Hall (QH) states of 2D single layer optical lattices are examined using Bose-Hubbard model (BHM) in presence of artificial gauge field. We study the QH states of both the homogeneous and inhomogeneous systems. For the homogeneous…
Holey graphyne (HGY) is a recently synthesized two-dimensional semiconducting allotrope of carbon composed of a regular pattern of six and eight-vertex carbon rings. In this study, based on first-principles density functional theory and…
Phospholipids are essential building blocks of biological membranes. Despite of vast amount of accurate experimental data the atomistic resolution structures sampled by the glycerol backbone and choline headgroup in phoshatidylcholine…
Self-consistent field theory is used to determine structural and energetic properties of metastable intermediates and unstable transition states involved in the standard stalk mechanism of bilayer membrane fusion. A microscopic model of…
It was reported that buffalo is a low susceptibility species resisting to prion diseases, which are invariably fatal and highly infectious neurodegenerative diseases that affect a wide variety of species. In molecular structures, TSE…
Proteinaceous shells useful for various biomedical applications exhibit a wide range of anomalous structures that are fundamentally different from icosahedral viral capsids described by the Caspar-Klug paradigmatic model. Exploring the…
Bone remodelling maintains the functionality of skeletal tissue by locally coordinating bone-resorbing cells (osteoclasts) and bone-forming cells (osteoblasts) in the form of Bone Multicellular Units (BMUs). Understanding the emergence of…
Accurate prediction of protein-protein binding affinity is vital for understanding molecular interactions and designing therapeutics. We adapt Boltz-2, a state-of-the-art structure-based protein-ligand affinity predictor, for…
Recent experimental results suggest that the E. coli chromosome feels a self-attracting interaction of osmotic origin, and is condensed in foci by bridging interactions. Motivated by these findings, we explore a generic modeling framework…