The kinetics and thermodynamics of berberine inclusion in cucurbit[7]uril was studied by stopped-flow method, fluorescence titrations, and isothermal calorimetry in neat water. The ~500-fold fluorescence intensity enhancement upon encapsulation was exploited to monitor the complex formation in real time at various temperatures. The increase in the fluorescence intensity could be fitted well by ...

NO2 fission is a vital factor for 1,3,5-Trinitroperhydro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) decomposition. In this study, the geometry of the gas-phase RDX and HMX molecules was optimized, and the bond order and the bond dissociation energy of the N-N bonds were examined. Moreover, the rate constants of the gas-phase RDX and HMX conformers, concernin...

Deca-bromodiphenyl ether (BDE-209) is the major component of the commercial deca-BDE flame retardant. There is increasing concern over BDE-209 due to its increasing occurrence in the environment and in humans. In this study the behavior of BDE-209 in the soil-plant system was investigated. Accumulation of BDE-209 was observed in the roots and shoots of all the six plant species examined, namely...

BACKGROUND Polybrominated diphenyl ethers (PBDEs) belong to group of so-called persistent organic pollutants (POPs). These compounds occur in nearly all elements of the environment, including household dust which constitutes one of a major route for human exposure. Their main adverse effects on human health are associated mainly with endocrine disruption--they interfere with thyroid function ex...

Hildenbrand and co-workers have shown recently that the vapor above solid ammonium nitrate includes molecules of NH₄NO₃, not only NH₃ and HNO₃ as previously believed. Their measurements led to thermochemical values that imply an enthalpy change of D₂₉₈ = 98 ± 9 kJ mol⁻¹ for the gas-phase dissociation of ammonium nitrate into NH₃ and HNO₃. Using updated spectroscopic information for the partitio...

Silicon and germanium transform from diamond to β-tin structure under compression, but upon decompression they turn into metastable BC8 Si and ST12 Ge phases, respectively, instead of returning to the lowest-enthalpy diamond structure. Here we explore by first-principles calculations the atomistic mechanism underlying this intriguing phenomenon. We identify a body-centered tetragonal structure ...

Data on early human fetal exposure to polybrominated diphenyl ethers (PBDEs) is limited. However, early pregnancy, in particular the first trimester, is critical for fetal development. We investigated exposure to PBDEs and placental transfer during early pregnancy by analyzing PBDEs in paired aborted fetuses (n = 65), placentas (n = 65), and maternal blood samples (n = 31) at 10-13 weeks gestat...

A perturbation at one site of the protein could cause an effect at a distant site. This important biological phenomenon, termed the “allosteric effect,” is essential for protein regulation and cell signaling, playing an important role in cellular function. Its fundamental functional significance has inspired numerous works aiming to understand how allostery works. Allostery can involve large, o...

MINDO/3 Calculations, Valence Isomerization The degenerate rearrangement of P? 3 has been studied by means of the MINDO/3 method. The calculated enthalpy of activation (A H + = 59.12 kJ/mol) is in good agreement with results from 31P NMR studies at different temperatures. The bond switching process starts with a bond rupture leading to a transition state with C2v symmetry. Possible rearrangemen...

To understand the underlying mechanisms of significant differences in dissociation rate constant among different inhibitors for HIV-1 protease, we performed steered molecular dynamics (SMD) simulations to analyze the entire dissociation processes of inhibitors from the binding pocket of protease at atomistic details. We found that the strength of hydrogen bond network between inhibitor and the ...