Publications by authors named "Anoop Kishore Vatti"

The introduction of pharmaceuticals into aquatic ecosystems can lead to the generation of antibiotic-resistant bacteria. This paper employed molecular dynamics simulations to examine the interactions between cationic/anionic surfactants and two antibiotics or drugs, namely, ciprofloxacin and azithromycin. The analysis focused on many factors to elucidate the mechanism by which the surfactant bilayer molecular structure affects the selected antibiotics.

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The technological landscape for industrial processes handling asphaltene is evolving at a rapid pace due to the increase in the extraction of heavy crude oil. The main underlying challenges in this regard are the flow assurance, the recovery of the spent solvent, and the sophisticated extractor setup required to develop the process to an industrial scale. The number of studies focused on the handling of the asphaltene at the atomic and molecular scales is growing enormously in order to identify new sustainable solvents for the effective extraction of asphaltene from heavy crude oil or oil-bearing sands.

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The ability of neat deep eutectic solvents (DESs) to influence protein structure and function has gained considerable interest due to the unstable nature of enzymes or therapeutic proteins, which are often exposed to thermal, chemical, or mechanical stresses when handled at an industrial scale. In this study, we simulated a model globular protein, lysozyme, in water and six choline chloride-based DES using molecular dynamics simulations, to investigate the structural changes in various solvent environments, giving insights into the overall stability of lysozyme. Root mean square deviation (RMSD) and root mean square fluctuations (RMSF) of the C- backbone indicated that most DESs induced a less flexible and rigid lysozyme structure compared to water.

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One of the major constituents of heavy oil is asphaltenes. They are responsible for numerous problems in petroleum downstream and upstream processes, such as catalyst deactivation in heavy oil processing and blocking pipes while transporting crude oil. Probing the efficiency of new nonhazardous solvents in separating asphaltenes from crude oil is key to avoid conventional volatile and hazardous solvents by replacing these conventional solvents with new ones.

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Aggregation phenomena arise predominantly due to self-organisation of molecules to form supramolecular assemblies leading to restriction of intramolecular motions. In the present study, the solvent-induced aggregation of salicylaldehyde azine ester (SAE) was comprehensively investigated through experimental techniques, and classical molecular dynamics simulations (MDS). The emission spectra and particle sizes of SAE in THF-water mixtures confirmed the formation of nanoaggregates.

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Drug delivery empowered with nanotechnology manifests to be a superior therapy to cancer. Electrospun nanofibers cocooning anti-cancerous drugs have shown tremendous cytotoxicity towards various tumor cells, including breast, brain, liver, and lung cancer cells. This pristine drug delivery system, according to literature, desists showing any undesirable effects on other parts of the body and bestows several other benefits.

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The aggregation behavior of asphaltene in aqueous solution is systematically investigated based on a classical molecular dynamics study. In this work, a novel approach is adopted in order to investigate the structural and dynamical properties of the asphaltene nanoaggregates using different water models. The end-to-end distance of the asphaltene molecule is probed in order to understand the aggregation behavior in aqueous solution.

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Focusing on muscovite mica, the most significant phyllosilicate in the mica series, we determine its surface phase diagram employing density functional theory. Surfaces in vacuum and in more realistic environmental conditions, that is, the surface in contact with water or an ionic liquid, are considered. These results naturally explain experimental observations such as the swelling of mica when it comes into contact with water.

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