https://www.selleckchem.com/products/sch-900776.html The effects of temperature and grain size on mechanical properties of polycrystalline copper-graphene nanolayered (PCuGNL) composites are investigated by analytical mechanical models and molecular dynamics simulations. The yield of PCuGNL composites under tension depends on temperature, copper grain size, and repeat layer spacing. Graphene-copper interfaces play the dominant role in the ultimate tensile strength of PCuGNL composites. The optimal range for strengthening of repeat layer spacing is 2-10 nm, and the failure stress of PCuGNL composites is weakly dependent on temperature. An analytical model is proposed to accurately characterize the mechanical behaviors of PCuGNL composites.Ferrous chloride complexes [FeIILxCl] commonly attain a high-spin state independently of the supporting ligand(s) and temperature. Herein, we present the first report of a complete spin crossover with T1/2 = 80 K in [FeII(Py5OH)Cl]+ (Py5OH = pyridine-2,6-diylbis[di(pyridin-2-yl)methanol]). Both spin forms of the complex are analyzed by X-ray spectroscopy and DFT calculations.Infection by human immunodeficiency virus type 1 (HIV-1) not only destroys the immune system bringing about acquired immune deficiency syndrome (AIDS), but also induces serious neurological diseases including behavioral abnormalities, motor dysfunction, toxoplasmosis, and HIV-1 associated dementia. The emergence of HIV-1 multidrug-resistant mutants has become a major problem in the therapy of patients with HIV-1 infection. Focusing on the wild type (WT) and G48T/L89M mutated forms of HIV-1 protease (HIV-1 PR) in complex with amprenavir (APV), indinavir (IDV), ritonavir (RTV), and nelfinavir (NFV), we have investigated the conformational dynamics and the resistance mechanism due to the G48T/L89M mutations by conducting a series of molecular dynamics (MD) simulations and free energy (MM-PBSA and solvated interaction energy (SIE)) analyses. The simulation results i