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In organic semiconductor based bulk heterojunction solar cells, the presence of acceptor increases the formation of charge transfer (CT) excitons, thereby leading to higher exciton dissociation probabilities. In this work we used steady…
Virtual screening of phytochemicals was performed through molecular docking, simulation, in silico ADMET and drug-likeness prediction to identify the potential hits that can inhibit the effects of SARS-CoV-2. Considering the published…
The rapid emergence of multidrug-resistant (MDR) bacteria demands development of novel and effective antimicrobial agents. Structurally Nanoengineered Antimicrobial Peptide Polymers (SNAPPs), characterized by their unique star-shaped…
Electrochemical creatinine sensors offer great promise towards rapid, reagent-free and point-of-care (POC) kidney-function monitoring. However, challenges related to analyte binding, data reproducibility, sensitivity, fouling and device…
The contrast obtained in scanning tunneling microscopy (STM) and atomic force microscopy (AFM) images is determined by the tip termination and symmetry. Functionalizing the tip with a single metal atom, CO molecule or organic species has…
The plants, Althaea officinalis, Tilia cordata and Psidium guaja have been used traditionally to treat respiratory infection symptoms. Flowers of A. officinalis and leaves of T. cordata and P. guaja have been used to treat cough, sore…
In this work, the antibacterial activity of the polymeric precursor dicarbonyldichlororuthenium has been studied against Escherichia coli and Staphylococcus aureus. This Ru carbonyl precursor shows minimum inhibitory concentration at…
Conventional drugs work, as a rule, by inhibiting the enzymatic activity of specific proteins, capping their active site. In this paper we present a model of non- conventional drug design based on the inhibiting effects small peptides…
Anticancer peptides (ACPs) are a class of molecules that have gained significant attention in the field of cancer research and therapy. ACPs are short chains of amino acids, the building blocks of proteins, and they possess the ability to…
We use molecular dynamics simulations to study the thermodynamics and kinetics of alanine dipeptide isomerization at the air-water interface. Thermodynamically, we find an affinity of the dipeptide to the interface. This affinity arises…
The Worldwide spread of the Omicron lineage variants has now been confirmed. It is crucial to understand the process of cellular life and to discover new drugs need to identify the important proteins in a protein interaction network (PPIN).…
Antimicrobial peptides (AMPs) are promising therapeutic approaches against drug-resistant pathogens. Recently, deep generative models are used to discover new AMPs. However, previous studies mainly focus on peptide sequence attributes and…
Small peptides are model molecules for the amino acid residues that are the constituents of proteins. In any bottom-up approach to understand the properties of these macromolecules essential in the functioning of every living being, to…
High traffic touch surfaces such as doorknobs, countertops, and handrails can be transmission points for the spread of pathogens, emphasizing the need to develop materials that actively self-sanitize. Metals are frequently used for these…
We report a permutationally invariant polynomial (PIP) potential energy surface for the water 4-body interaction. This 12-atom PES is a fit to 2119, symmetry-unique, CCSD(T)-F12a/haTZ (aug-cc-pVTZ basis for 'O' atom and cc-pVTZ basis for…
Black cumin (Nigella sativa) is a spice having medicinal properties with pungent and bitter odour. It is used since thousands of years to treat various ailments, including cancer mainly in South Asia and Middle Eastern regions. Substantial…
We report a systematic empirical study of nanoparticle internalization into cells via non-specific pathways. The nanoparticles were comprised of commercial quantum dots (QDs) that were highly visible under a fluorescence confocal…
Electrochemical CO2 reduction is a promising strategy for utilization of CO2 and intermittent excess electricity. Cu is the only single-metal catalyst that can electrochemically convert CO2 to multi-carbon products. However, Cu has an…
The present Health Crisis tests the response of modern science and medicine to finding treatment for a new COVID-19 disease. The presentation on the world stage of antivirals such as remdesivir, obeys to the continuous investigation of…
Peptides play a pivotal role in a wide range of biological activities through participating in up to 40% protein-protein interactions in cellular processes. They also demonstrate remarkable specificity and efficacy, making them promising…