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. These factors include the tilt angle, rotational angle of the surfactants, electrostatic potential, and charge density along the bilayers. Our molecular-level investigation of the adsorption mechanisms of hydrophobic (azithromycin) and hydrophilic (ciprofloxacin) drugs on the cationic/anionic surfactant bilayer offers a crucial understanding for comprehending the optimal selection of surfactants for effectively separating antibiotics.

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. This Perspective focuses on the importance of density functional theory and molecular dynamics simulations to explore the broader range of asphaltene inhibitors, e.g., nanoparticles, ionic liquids, and deep eutectic solvents, to prevent asphaltene precipitation. We provide a concise overview of the major accomplishments, analyze the aspects that require attention, and highlight the path-breaking studies having a significant impact on the process of chemical enhanced oil recovery from heavy crude oil reservoirs primarily based on atomistic and molecular simulations.

Purpose: Prednisolone, a synthetic corticosteroid drug, is extensively utilized to treat inflammatory diseases and regulates metabolism and the immune system in cancer treatment. However, these drugs are toxic and cause severe side effects if administrated for long durations and in large doses. This work intends to study the atomistic interactions of popular polymeric carrier like PLGA with the drug and thereby provide insights into achieving better loading and a sustained release. Methods: Molecular dynamics (MD) simulations of prednisolone (drug) encapsulated in Poly Lactic-co-Glycolic acid (PLGA) are performed in this study. Grand Canonical Monte Carlo (GCMC) simulations with MD simulations are conducted to determine the water penetration in PLGA polymer and polymer stability in water. The investigations from this study encompasses structural and dynamical parameters, including the end-to-end distance, radius of gyration of polymer chains, interaction energy, and diffusion coefficient of the drug. Results: The polymer-drug interactions are studied and identified from the simulation data of PLGA(75:25) and PLGA(50:50) polymers with prednisolone in an aqueous medium for optimal drug carrying capacity and effective drug release. Also, the polymeric systems of PLGA(75:25) and PLGA(50:50) are analyzed with the water penetrant loading using the Grand Canonical Monte Carlo (GCMC) and MD simulations. Water loading analysis revealed that PLGA(75:25) has the highest swelling compared to PLGA(50:50). Conclusion: This study highlights the characteristics and critical parameters for developing an optimal drug delivery system by investigating polymer-drug interactions, drug encapsulation, and water uptake in polymers using MD and GCMC simulations.

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. In this work, we have investigated the efficiency of ionic liquids to separate asphaltenes from organic solvents (such as toluene and hexane) using molecular dynamics simulations. Triethylammonium-dihydrogen-phosphate and triethylammonium acetate ionic liquids are considered in this work. Various structural and dynamical properties are calculated, such as radial distribution function, end-to-end distance, trajectory density contour, and diffusivity of asphaltene in the ionic liquid-organic solvent mixture. Our results explain the role of anions, i.e., dihydrogen-phosphate and acetate ions, in separating asphaltene from toluene and hexane. Our study provides an important revelation about the dominant role played by the IL anion in intermolecular interactions which depends on the type of solvent (i.e., toluene or hexane) in which the asphaltene is present. The anion induces enhanced aggregation in the asphaltene-hexane mixture compared to the asphaltene-toluene mixture. The molecular insights obtained within this study on the role played by ionic liquid anion in asphaltene separation are key for the preparation of new ionic liquids for asphaltene precipitation applications.

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-α backbone indicated that most DESs induced a less flexible and rigid lysozyme structure compared to water. The radius of gyration and end-to-end distance calculations pointed towards higher structural compactness in reline and levuline, while the structure of lysozyme considerably expanded in oxaline. Protein-solvent interactions were further analysed by hydrogen bonding interactions and radial distribution functions (RDF), which indicated a higher degree of lysozyme-hydrogen bond donor (HBD) interactions compared to lysozyme-choline hydrogen bonding. Surface area analysis revealed an overall % increase in total positive, negative, donor, and acceptor surface areas in malicine and oxaline compared to water and other DESs, indicating the exposure of a larger number of residues to interactions with the solvent. Reline, levuline, and polyol-based DESs comparatively stabilized lysozyme, even though changes in the secondary/tertiary structures were observed. Communicated by Ramaswamy H. Sarma.

Deep eutectic solvents (DESs) are industrially promising solvents and posses numerous applications in wide areas such as metal processing, synthesis media, synthesis of nanoparticles, gas sequestration and many more. In this work, we synthesized and investigated the performance of three deep eutectic solvents (DESs) i.e., reline, glyceline and ethaline in the separation of pure asphaltene from organic solvents, i.e., toluene and n-heptane using experimental techniques and classical molecular dynamics (MD) simulations. The DESs are prepared and characterized by Fourier transform infrared (FTIR) spectroscopy and density meter analysis. The separation and aggregation of asphaltene from the organic solvent phase into the DES phase at various DES concentrations are visually observed using optical microscopy. MD simulations are used to probe the end-to-end distance and diffusion coefficient of the asphaltene molecules in DESs-organic solvent mixtures. Further, the trajectory density contours of asphaltene in three DESs-toluene/n-heptane systems are calculated to analyze asphaltene aggregation in the presence of the DESs. Our experimental-simulations synergistic study shows the superior performance of glyceline DES in toluene and reline DES in n-heptane for efficient separation of the asphaltene.

The role of ionic liquid in asphaltene dissolution is studied using experimental characterization techniques, such as optical microscopic imaging analysis, 13C nuclear magnetic resonance (NMR), and Fourier transform infrared (FTIR) spectroscopy, along with molecular insights achieved using classical molecular dynamics (MD) simulations. The dissolution behavior of the asphaltenes in 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) ionic liquid along with organic solvents, i.e., toluene and hexane, is investigated using optical images. The behavior of asphaltene aggregates in the solvent plus ionic liquid mixture is probed using FTIR and 13C NMR spectroscopic techniques. The structural and dynamical properties of the asphaltene aggregates mainly end-to-end distance, the diffusion coefficient of the asphaltene molecules, and the trajectory density contour of the asphaltene in the solvent plus ionic liquid mixture are probed using MD simulations. It is concluded from our combined experimental-MD study that the ionic liquid plays a key role in asphaltene separation from organic solvents under study.

Doxorubicin is cytotoxic anthracycline antibiotic drug used in cancer treatment. The drug's efficacy in various kinds of cancer made its usage dominant for treating cancers. In this study, we determined the solubility of the doxorubicin in three different polymers, i.e., poly (N-isopropyl acrylamide), polyethylene glycol, and polyvinyl pyrrolidone, to increase the doxorubicin's drug efficacy on the targeted tumor site. We investigated the doxorubicin-polymer interactions with carbon-nanotube in the aqueous environment for the targeted delivery application using classical molecular dynamics simulations. An in-depth atomistic insight into polymer interaction with the drug/carbon-nanotube/water is obtained within the study. We have critically analyzed various properties such as interaction energy, hydrogen bonds between polymer-drug and polymer-water, the diffusion coefficient of the drug, end-to-end distance, radius of gyration of the polymer chains, and finally, drug density contours for different drug to polymer ratios. Our results explain the selection of effective monomer chain length of polymer and the suitability of the polymer carrier with doxorubicin.

The aggregation behavior of asphaltene in the toluene-hexane mixture is systematically investigated using experimental techniques such as optical microscopy and Fourier-transform infrared spectroscopy (FTIR) combined with molecular dynamics (MD) simulations. The optical images of various asphaltene concentrations are processed to determine the size of asphaltene aggregates. FTIR is performed within our work in order to understand the formation of aggregates and its interaction with the solvent mixture. MD simulations are employed to achieve atomistic insights into the aggregation behavior of asphaltene. The end-to-end distance of the asphaltene molecule is calculated for various asphaltene concentrations in the toluene-hexane mixture. The dynamical properties of the asphaltene aggregates such as the diffusion coefficient and shear viscosity are calculated. Further, an in-depth analysis of the density contours is performed to probe the clusterization of asphaltene. Thus obtained structural and dynamical properties of the asphaltene aggregates in the toluene-hexane mixture are compared with our experimental findings. Our results thereby highlight the importance of the combined experimental and theoretical study to achieve deeper and better insights into the aggregation behavior of asphaltene in toluene-hexane mixture.

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. The accuracy of different water models, that is, simple point charge, TIP4P-D, and TIP5P, is thoroughly investigated. In order to probe the dynamical properties of the asphaltene nanoaggregates, the transport coefficients, namely, diffusion coefficient and shear viscosity, are computed. The obtained results highlight the importance of using the appropriate water model in order to accurately study the aggregation behavior of asphaltene in aqueous solution.