Correlation measurements with respect to the spectator and participant planes in relativistic heavy ion collisions were proposed extract chiral magnetic effect (CME) from background dominated azimuthal correlators. This paper investigates effects of two- three-particle nonflow correlations on extracted CME signal fraction, $f_{\text{CME}}$. It is found, guided by a multiphase transport (AMPT) m...

A black hole candidate orbiting a luminous star in the Large Magellanic Cloud young cluster NGC 1850 ($\sim100$Myr) has recently been reported based on radial velocity and light curve modelling. Subsequently, an alternative explanation suggested for system: bloated post-mass transfer secondary (M$_{\rm initial} \sim 4-5M_{\odot}$, M$_{\rm current} 1-2M_{\odot}$) with more massive, yet companion...

To justify and defend lethal or reproductive control programs to solve vertebrate pest problems, wildlife biologists must have a sound understanding of the population status and dynamics of the problem species. Models are essential to project how populations will respond to proposed management actions, providing a scientific foundation to counter the emotional debates that often arise. Four pop...

Combined QM(PM3)/MM molecular dynamics simulations together with QM(DFT)/MM optimizations for key configurations have been performed to elucidate the enzymatic catalysis mechanism on the detoxification of paraoxon by phosphotriesterase (PTE). In the simulations, the PM3 parameters for the phosphorous atom were reoptimized. The equilibrated configuration of the enzyme/substrate complex showed th...

Lately, there has been great interest in performing free-energy perturbation (FEP) at the combined quantum mechanics and molecular mechanics (QM/MM) level, e.g. for enzyme reactions. Such calculations require extensive sampling of phase space, which typically is prohibitive with density-functional theory or ab initio methods. Therefore, such calculations have mostly been performed with semiempi...

s: Zayed, rabian J Abstract Naproxen (C14H14O3) is a non-steroidal anti-inflammatory drug (NSAID). It is important to investigate its structure to know the active groups and weak bonds responsible for medical activity. In the present study, naproxen was investigated by mass spectrometry (MS), thermal analysis (TA) measurements (TG/DTG and DTA) and confirmed by semi empirical molecular orbital (...

The anti-cancer Nano drugs Cisplatin, Carboplatin, Nedaplatin, Oxaliplatin, Heptaplatin and Lobaplatin were characterized by 1HNMR, 13CNMR, 31PNMR, Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR), FT-Raman, HR Mass and UV-Vis spectroscopies and also by Scanning Electron Microscope (SEM), Transmission Electron Microscope (TEM), Differential Thermal Analysis-Thermal Gravim Anal...

Several quantum-mechanics-based descriptors were derived for a diverse set of 48 organic compounds using AM1, PM3, HF/6-31+G, and DFT-B3LYP/6-31+G (d) level of the theory. LC50 values of acute toxicity of the compounds were correlated to the fathead minnow and predicted using calculated descriptors by employing Comprehensive Descriptors for Structural and Statistical Analysis (CODESSA) program....