In this work, we present a parameterization of Sr2+ and Ba2+ cations, which expands the alkali earth set of cations of the Madrid-2019 force field. We have tested the model against the experimental densities of eight different salts, namely, SrCl2, SrBr2, SrI2, Sr(NO3)2, BaCl2, BaBr2, BaI2, and Ba(NO3)2. The force field is able to reproduce the experimental densities of all these salts up to their solubility limit. Furthermore, we have computed the viscosities for two selected salts, finding that the experimental values are overestimated, but the predictions are still reasonable. Finally, the structural properties for all the salts have been calculated with this model and align remarkably well with experimental observations.
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Sci Rep
January 2025
Department of Pharmacology and Toxicology College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
Exposure to anthracene can cause skin and eye irritation, respiratory issues, and potential long-term health risks, including carcinogenic effects. It is also toxic to aquatic and human life and has the potential for long-term environmental contamination. This study aims to alleviate the adverse environmental effects of anthracene through fungal degradation, focusing on bioremediation approaches using bioinformatics.
View Article and Find Full Text PDFInt J Pharm
January 2025
Pharmaceutical Nanotechnology Research Laboratory, Department of Pharmaceutics, National Institute of Pharmaceutical Education and Research Hyderabad Telangana India. Electronic address:
Supramolecular polymers represent a distinctive class of polymers exhibiting similarities with covalent polymers, while also showcasing distinctive attributes such as responsiveness, reversibility, self-healing, and dynamism, which are conferred upon them by non-covalent interactions including hydrogen bonding, electrostatic interactions, van der Waals forces, π-π arrangements, and donor-acceptor interactions, among others. The noteworthy features of these supramolecular polymers have attracted considerable interest across diverse fields of science and technology, spanning electrochemistry, environmental science, drug delivery and tissue engineering. Nonetheless, the prevailing research focus in the realm of supramolecular polymers revolves around the advancement of novel methodologies aimed at synthesizing a broad spectrum of polymers characterized by diverse topologies.
View Article and Find Full Text PDFASAIO J
January 2025
Departments of Surgery and Pediatrics, Congenital Heart Center, University of Florida, Gainesville, Florida.
This Extracorporeal Life Support Organization guideline describes early rehabilitation or mobilization of patients on extracorporeal membrane oxygenation (ECMO). The guideline describes useful and safe practices put together by an international interprofessional team with extensive experience in the field of ECMO and ECMO rehabilitation or mobilization. The guideline is not intended to define the delivery of care or substitute sound clinical judgment.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Schrödinger Incorporated, Cambridge, Massachusetts 02142, United States.
ACS Nano
January 2025
Univ. Lille, CNRS, Inserm, CHU Lille, Institut Pasteur de Lille, U1019 - UMR 9017 - CIIL - Center for Infection and Immunity of Lille, F-59000 Lille, France.
Atomic force microscopy (AFM) has reached a significant level of maturity in biology, demonstrated by the diversity of modes for obtaining not only topographical images but also insightful mechanical and adhesion data by performing force measurements on delicate samples with a controlled environment (e.g., liquid, temperature, pH).
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