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Quantum chemical engineering of enhanced nonlinear optical responses in alkali metal-doped diazadioxacirculenes for molecular photonics
The relentless demand for advanced optical technologies, from high-speed data transmission to sophisticated laser systems,...
Density functional modelling of lead-free Sn-based AmSnX3 (Am=Rb, Cs; X=Cl, Br, I) perovskites as sustainable materials for optoelectronics and solar cell applications
The perovskite materials characterized by the formula ABX3, here A represents monovalent cations (e.g., Cs+, Rb+, Li+, Na+...
Machine Learning–Driven discovery of mushroom-derived inhibitors targeting InhA of Mycobacterium tuberculosis: An integrated QSAR, molecular docking and molecular dynamic simulation approach
Mycobacterium tuberculosis is the causative agent of tuberculosis (TB), which remains a major global health issue, leading...
Atomic density distributions in proteins: structural and functional implications
Atomic packing has been an important metric for characterizing protein structures since 1974, when it was observed that th...
Molecular dynamics insights into dimerization-dependent catalysis and thermal adaptation of mesophilic ketosteroid isomerase from Pseudomonas putida
Temperature is a critical environmental factor that profoundly influences the survival and functionality of organisms. Ove...
First-principles design of a Mg-porphyrin nanoring sensor via dipole moment and dispersion energy engineering for high-sensitivity detection of hazardous industrial gases
Hazardous industrial gases (HIGas), including cyanogen chloride (CNCl), formaldehyde (CH2O), cyanogen (C2N2), hydrogen cya...
Comparison of electronic and magnetic properties of armchair and zigzag Ψ-graphene nanoribbons
Researchers have long studied the carbon atom's exceptional ability to form diverse compounds, particularly since the disc...
Theoretical calculations of monolayer PtS2 as a drug delivery carrier for ursolic acid
Inflammatory bowel disease (IBD) is intricately associated with cancer development and poses significant challenges in ter...
Exploring the stability and pH-responsive behavior of the diphenylporphyrin@ExBOX4+ complex for controlled drug release: A theoretical study
Host-guest chemistry describes supramolecular systems composed of two or more molecules that act as molecular building blo...
CG-COA: a coarse-grained cubic orientation approach for systematic protein-protein docking validation
Protein-protein interactions govern virtually all biological processes, making accurate prediction of binding modes a fund...
Fluorine-activated and -directed allene cycloadditions with nitrile oxide: Exploration of selectivities, reactivities, energetic aspects, and molecular mechanism
Among the most powerful methodologies for constructing five-membered heterocycles are the [3 + 2] (32CA) or 1,3-dipolar (1...
Computational investigation of high Curie temperature, magnetic anisotropy and optical properties of new Zr based half-Heusler compounds
Heusler alloys are peculiar type of materials, which exhibit a plenty of extraordinary properties [1,2], which leads to us...
Identification of potential inhibitors of Mycobacterium tuberculosis PknA using integrative molecular modeling approaches
Tuberculosis (TB) is a disease caused by bacteria of the Mycobacterium genus, with Mycobacterium tuberculosis (Mtb) being ...
Mechanistic study of the steric effect of Lewis acids AlCl3 and TiBr4 on the asynchronous [4+2] cycloaddition reaction of isoprene with Aryl acid: MEDT study
The [4 + 2] cycloaddition, also known as the Diels–Alder reaction, is a fundamental transformation in synthetic organic ch...
Identification of structural fragments and field point-based design of novel p38α MAPK inhibitor: Integrating 2D and 3D-QSAR models with advanced in-silico techniques
The release and action of pro-inflammatory mediators such as tumor necrosis factor-α (TNF-α), interleukin-6 (IL-6), and in...
Charge distribution defines the mechanism of fish gelatin-polysaccharide interactions
Gelatin, a multifunctional protein produced by means of collagen hydrolysis, exhibits key physicochemical properties, such...
Effect of chain length on the structure of aqueous surfactin solutions: Molecular dynamics studies
Lipopeptide surfactin, a biosurfactant, is synthesized by numerous strains of Bacillus subtilis [1]. It comprises a heptap...
Fe- and Li-decorated hydrogen boride as a gas sensor for CO, NO, and CO2 detection: A DFT study
Two-dimensional (2D) materials exhibit exceptional properties, such as a large specific surface area, high electron mobili...
DFT study of structural and electronic properties of [Fe(CO)4(PbX)] complexes (X = O, S, Se and Te): Influence of terminal lead chalcogenide ligands on bonding and stability
Identifying novel ligand types in organometallic chemistry requires a grasp of isoelectronic or isolobal interactions. A c...
Investigating the pH influence on insulin fibril stability: Molecular dynamics insights
Protein aggregation into amyloid fibrils is a significant phenomenon linked to several diseases, including Alzheimer's dis...
In-silico site-directed mutagenesis and MD simulation analysis to enhance the potential of symbiont fungal chitinase of Beauveria bassiana for bioinsecticide development
Crop protection against a variety of pests using chemical pesticides is a common practice in agriculture to maintain the q...
Corrosion inhibition of copper by oxalohydrazide and its methylated derivatives: A theoretical study
Copper, a highly versatile metal, is prized for its exceptional conductivity, malleability, and affordability, leading to ...
Tuning charge transport in polydopamine tetramers via oxidation state and orientation in supramolecular junctions with gold contacts: An ab initio DFT study
Molecular electronics aims to extend Moore's law to the molecular level, incorporating individual or groups of molecules i...
Identification and investigation of hits targeting the N-methyl-D-aspartate receptor via drug repurposing: A plausible approach for anti-Alzheimer drug discovery
Drug repurposing is a method of identify new clinical indications for drugs already in clinical practice [1]. Predominantl...
Deciphering structural and electronic basis of silicon carbide quantum dots for photovoltaic performance: A DFT and molecular correlational analysis
The quest to harvest clean energy for increasing industrial and domestic used is becoming important in modern societies to...
Vibrational assignments, normal coordinates analysis, force constants, and DFT/MP2 computations of 5-Chloro-2,4,6-trifluoropyrimidine
The heterocyclic aromatic six-membered pyrimidine has two nitrogen atoms in positions 1 and 3, with two more diazine forms...
Drug delivery mechanism of isoniazid drug on Tetragonal aluminum nitride by DFT study
Cancer has risen in recent years, prompting extensive research by scholars in the field [[1], [2], [3], [4], [5], [6]]. Th...
A density functional theory study on the adsorption of the β-lapachone anti-cancer drug onto the MB11N12 (M = au, Rh and Ru) nanoclusters as a drug delivery
Cancer continues to pose a major global health burden, with the World Health Organization (WHO) reporting approximately te...
Delivery of cisplatin confined into pure and doped C240 fullerene: A molecular dynamics simulation study
Nowadays the cancer treatments consist of surgery, radiotherapy, and chemotherapy. In spite of some successes of these app...
Structure based prediction of selective MraY inhibitors
Volume 138, July 2025, 109053Author links open overlay panel, , Highlights•Key selective ligand interactions of MraY and h...
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