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Molecular dynamics simulation of water condensation with nucleus under electromagnetic wave irradiation
As cloud condensation nuclei (CCN) in the atmospheric environment, dust particles not only play an important role in promo...
A computational study of CuCrX2 (X = S, Se, Te) for intermediate band solar cell: Conceptual density functional theory approach
In conventional semiconducting materials, charge carriers i.e. electrons are readily stimulated to the conduction band (CB...
Effects of Y-nodes in DGEBA/TDE-85/MTHPA blends on their thermal and mechanical properties: MD simulation and experimental study
The cross-linking reaction of ER and curing agent will form a polymer with a three-dimensional cross-linked network struct...
Highlighting the hygroscopic capacities of apiogalacturonans
Apiogalacturonans (AGA) are a type of pectin found in the plant cell wall of some small, fast growing aquatic monocots [1]...
Identification of dietary compounds that interact with the circadian clock machinery: Molecular docking and structural similarity analysis
Circadian rhythms are regulated by endogenous molecular clocks and can be entrained by external stimuli [[1], [2], [3]]. T...
Tuning the optoelectronic properties of acridine-triphenylamine (ACR-TPA) based novel hole transporting material for high efficiency perovskite and organic solar cell
Energy is essential to life, yet the world has been in the midst of an energy crisis due to the tremendous demand for it [...
Impact of non-proteinogenic amino acid norvaline and proteinogenic valine misincorporation on a secondary structure of a model peptide
Norvaline (Nva) is a natural, non-proteinogenic, unbranched amino acid, not encoded by the genetic code. Nva is isomeric w...
Host-guest coupling to potentially increase the bio-accessibility of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea by nanocarrier graphyne for brain tumor therapy, a comprehensive quantum mechanics study
Brain and nerve cancer is the tenth inflated conviction of men and women's mortality is brain and nerve cancer [1,2]. Glio...
Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells
Lately, organic solar cells (OSCs) have garnered a lot of interest due to low cost of fabrication, translucency, flexibili...
The effect of central transition metals and electron-donating substituent on the performances of dye/TiO2 interface for dye-sensitized solar cells applications
Exploring allosteric inhibition and the discovery of new inhibitor binding sites are important studies in protein regulati...
Predicting bioactivity of antibiotic metabolites by molecular docking and dynamics
Antibiotics enter the environment through waste streams, where they can exert selective pressure for antimicrobial resista...
Theoretical insight into the unexpected initial (3 + 2) cycloaddition reaction of mesitonitrile oxide with 1, 4-diazepine derivatives: A computational study
The number of new sigma bonds formed or the number of atoms linked in the ring formed is commonly employed to divide cyclo...
Exploring structural requirements of HDAC10 inhibitors through comparative machine learning approaches
Histone deacetylases (HDACs) are called the “REMOVER” enzymes as these eliminate the -acetate moiety from acetylated ϵ-ami...
Quantum Chemical Approach of Hexaammine (NH3)6 complexant with alkali and alkaline earth metals for their potential use as NLO materials
In this modern high-tech era, nonlinear optical (NLO) materials are playing a very decisive part attributed to their poten...
Preventing the amyloid-beta peptides accumulation on the cell membrane by applying GHz electric fields: A molecular dynamic simulation
Alzheimer's disease (AD), as a human-specific neurodegenerative disorder, is clinically characterized by a progressive dec...
Hopping transport in triphenylamine and indoline based semiconductors in the context of dye sensitized solar cells: A DFT Study
Unprecedented human population growth, technological advances in industrial sectors related to developmental activities ha...
Comparative molecular dynamics study on the features of binding and non-binding modes of retinoic acid in cellular retinol-binding protein (I)
Retinoids are compounds consisting of three regions: a hydrophobic trimethylated cyclohexene ring, a conjugated polyene li...
Computational analysis of drug resistance of taxanes bound to human β-tubulin mutant (D26E)
Microtubule is primarily composed of α- and β-tubulin heterodimers and is an important component of the cytoskeleton invol...
The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approach
Rising energy demand calls for immediate action to provide cheap, clean, and renewable energy sources for humanity's conti...
Lithium and phosphorus-functionalized graphitic carbon nitride monolayer for efficient hydrogen storage: A DFT study
Hydrogen is considered a promising candidate for encountering energy necessity since it is a clean, nontoxic, economical, ...
Exploring the potential of antimalarial nanocarriers as a novel therapeutic approach
Malaria is a disease caused by a parasite that may be transmitted to humans via the bites of certain mosquitoes. It is sti...
Parameterization and validation of a new AMBER force field for an oxovanadium (IV) complex with therapeutic potential implications in Alzheimer's disease
Approximately 50 million people worldwide have been affected by dementia. The consequence of this syndrome is a decline in...
MD-GNN: A mechanism-data-driven graph neural network for molecular properties prediction and new material discovery
Molecular materials are widely used in medical and health, food, daily chemical industry, and other fields. So, accelerati...
Molecular dynamics simulation of ssDNA and cationic polythiophene
Polyelectrolytes (PEs) are common semi-conductive polymers with hydrophilic ionic or ionizable side groups and hydrophobic...
Metalloporphyrin reduced C70 fullerenes as adsorbents and detectors of ethenone; A DFT, NBO, and TD-DFT study
Ketenes are a class of highly reactive organic compounds that play a crucial role as intermediates in organic reactions an...
Understanding the effects of building block rings of π electron-rich organic photocatalysts in CO2 transformation to amino acids
The industrial revolution coincided with excessive fossil fuel consumption by humans which disrupted the CO2 equilibrium i...
Structure-based pharmacophore modeling 2. Developing a novel framework for structure-based pharmacophore model generation and selection
G protein-coupled receptors (GPCR) are a superfamily of membrane proteins that serve to transmit extracellular signals to ...
Wolbachia Ferrochelatase as a potential drug target against filarial infections
Filariasis is regarded as one of the world's most disabling diseases. The disease is mainly caused by filarial nematodes; ...
Hydrogen adsorption on lithium clusters coordinated to a gC3N4 cavity
A new type of renewable and environmentally-friendly source of energy is the combustion of molecular hydrogen (H2). [1] Ho...
Small carbazole-based molecules as hole transporting materials for perovskite solar cells
Several universal issues such as environmental concerns, limited supply of fossil fuels, and rising energy demand have led...
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