Kinetic study of the C(10)H(7) + O(2) reaction.

The effect of temperature on the formation of C(10)H(7)O(2) in the C(10)H(7) + O(2) reaction has been investigated at temperatures 299-444 K by directly monitoring the C(10)H(7)O(2) radical in the visible region by cavity ringdown spectrometry (CRDS) using the 2-C(10)H(7)Br as a radical source photolyzing at 193 nm. The first experimentally measured rate constant for the association reaction can be given by k(1) = (1.53 +/- 0.

Theoretical calculation of separation factors for boron isotopic exchange between BF3 and BF3 x C6H5OCH3.

The separation factors (or equilibrium constants) for boron isotopic exchange reaction (10)BF(3) + (11)BF(3) x C(6)H(5)OCH(3) <==> (11)BF(3) + (10)BF(3) x C(6)H(5)OCH(3) were obtained from MP2/6-31+G(d,p) and B3LYP/6-31+G(d,p) calculations. New scaling factors, single and multiple, were derived from the harmonic frequencies through the least-squares fit for BF(3) and C(6)H(5)OCH(3). The use of multiple scaling factors in the case of C(6)H(5)OCH(3) led to significant improvement in the calculated frequencies over using a single scaling factor.

Ab initio study on the oxidation of NCN by OH: prediction of the individual and total rate constants.

The mechanism for the reaction of NCN with OH has been investigated by ab initio molecular orbital and transition-state theory calculations. The potential energy surface (PES) was calculated by the highest level of the modified GAUSSIAN-2 (G2M) method, G2M(CC1). The barrierless association process of OH + NCN --> OH.

Complex formation between anisole and boron trifluoride: structural and binding properties.

The structures, energetics, and binding characteristics of complexes formed between anisole (C(6)H(5)OCH(3)) and boron trifluoride (BF(3)) were investigated using MP2 and B3LYP methods with 6-31+G(d,p) and 6-311+G(d,p) basis sets. Among the complexes with a 1:1 ratio of C(6)H(5)OCH(3) to BF(3), both B3LYP and MP2 methods predict the same structures and relative stability of the isomers; however, the B3LYP binding energies are smaller than the MP2 energies. Furthermore, the weaker the interaction, the greater the discrepancy in binding energy.

Soy protein intake has sex-specific effects on the risk of metabolic syndrome in middle-aged and elderly Chinese.

Soy protein intake has been postulated to improve lipid profiles, glucose homeostasis, and blood pressure. However, data linking soy protein intake and metabolic syndrome (MetS) are limited. We evaluated the association between soy protein intake and the risk of MetS and its components among middle-aged and elderly Chinese.

Enrichment of intestinal mucosal phospholipids with arachidonic and eicosapentaenoic acids fed to suckling piglets is dose and time dependent.

Infant formula companies began fortifying formulas with long-chain PUFA in 2002, including arachidonic acid (ARA) at approximately 0.5% of total fatty acids. The primary objective of this study was to determine the time-specific effects of feeding formula enriched with supra-physiologic ARA on fatty acid composition of intestinal mucosal phospholipids.

Consumption of purple sweet potato leaves decreases lipid peroxidation and DNA damage in humans.

Consumption of polyphenols is associated with reduced risk of chronic diseases, possibly via a variety of bio-mechanisms, including antioxidation and anti-inflammation. Purple sweet potato leaves (PSPL) commonly consumed in Asia possess polyphenols. In this study, we aim to investigate antioxidant effect of 200 g/d PSPL containing 902 mg polyphenols in a clinical trial.

Kinetics and mechanism of the NCN + NO2 reaction studied by experiment and theory.

The rate constant for the NCN + NO 2 reaction has been measured by a laser photolysis/laser-induced fluorescence technique in the temperature range of 260-296 K at pressures between 100 and 500 Torr with He and N 2 as buffer gases. The NCN radical was produced from the photolysis of NCN 3 at 193 nm and monitored by laser-induced fluorescence with a dye laser at 329.01 nm.

Cooperativity between the halogen bond and the hydrogen bond in H3N...XY...HF complexes (X, Y=F, Cl, Br).

Ab initio calculations are used to provide information on H(3)N...

Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids.

Energies of different conformers of 22 amino acid molecules and their protonated and deprotonated species were calculated by some density functional theory (DFT; SVWN, B3LYP, B3PW91, MPWB1K, BHandHLYP) and wave function theory (WFT; HF, MP2) methods with the 6-311++G(d,p) basis set to obtain the relative conformer energies, vertical electron detachment energies, deprotonation energies, and proton affinities. Taking the CCSD/6-311++G(d,p) results as the references, the performances of the tested DFT and WFT methods for amino acids with various intramolecular hydrogen bonds were determined. The BHandHLYP method was the best overall performer among the tested DFT methods, and its accuracy was even better than that of the more expensive MP2 method.

Effects of dietary methionine and lysine sources on nutrient digestion, nitrogen utilization, and duodenal amino acid flow in growing goats.

This study investigated the effects of supplementation of various sources of Met and Lys on nutrient digestion, N utilization, and duodenal AA flows in growing goats. Four 4-mo-old Liuyang Black wether goats were used in a 4 x 4 Latin square experiment and were assigned to 4 dietary treatments: (1) control, (2) control + lipid-coated Met-Zn chelate and Lys-Mn chelate (PML), (3) control + Met-Zn chelate and Lys-Mn chelate (CML), and (4) control + dl-Met, l-Lys-HCl, ZnSO(4).7H(2)O, and MnSO(4).

Block-localized wavefunction (BLW) method at the density functional theory (DFT) level.

The block-localized wavefunction (BLW) approach is an ab initio valence bond (VB) method incorporating the efficiency of molecular orbital (MO) theory. It can generate the wavefunction for a resonance structure or diabatic state self-consistently by partitioning the overall electrons and primitive orbitals into several subgroups and expanding each block-localized molecular orbital in only one subspace. Although block-localized molecular orbitals in the same subspace are constrained to be orthogonal (a feature of MO theory), orbitals between different subspaces are generally nonorthogonal (a feature of VB theory).

Ab initio chemical kinetics for the OH+HNCN reaction.

The kinetics and mechanism of the reaction of the cyanomidyl radical (HNCN) with the hydroxyl radical (OH) have been investigated by ab initio calculations with rate constants prediction. The single and triplet potential energy surfaces of this reaction have been calculated by single-point calculations at the CCSD(T)/6-311+G(3df,2p) level based on geometries optimized at the B3LYP/6-311+G(3df,2p) and CCSD/6-311++G(d,p) levels. The rate constants for various product channels in the temperature range of 300-3000 K are predicted by variational transition-state and Rice-Ramsperger-Kassel-Marcus (RRKM) theories.

Reductions in dietary energy density are associated with weight loss in overweight and obese participants in the PREMIER trial.

Background: Dietary energy density (ED) reductions are associated with energy intake (EI) reductions. Little is known about influences on body weight (BW).

Objectives: We examined the effects of behavioral interventions on ED values and explored how 6-mo ED changes relate to BW.

The effect of a low-carbohydrate, ketogenic diet on nonalcoholic fatty liver disease: a pilot study.

Nonalcoholic fatty liver disease is an increasingly common condition that may progress to hepatic cirrhosis. This pilot study evaluated the effects of a low-carbohydrate, ketogenic diet on obesity-associated fatty liver disease. Five patients with a mean body mass index of 36.

Gaseous arginine conformers and their unique intramolecular interactions.

Extensive ab initio calculations were employed to characterize stable conformers of gaseous arginine, both the canonical and zwitterionic tautomers. Step-by-step geometry optimizations of possible single-bond rotamers at the B3LYP/6-31G(d), B3LYP/6-31++G(d,p), and MP2/6-31++G(d,p) levels yield numerous structures that are more stable than any known ones. The final electronic energies of the conformers were determined at the CCSD/6-31++G(d,p) level.

[VNTR polymorphism of C6orf37 in Chinese population].

Objective: To identify a novel VNTR in C6orf37 and to detect the C6orf37 VNTR polymorphism distribution in Chinese population.

Methods: RT-PCR and sequencing were conducted to identify VNTR alleles in the variable region of C6orf37.SSLP and DHPLC were applied in detecting the VNTR genotypes in 166 Chinese individuals.

Effect of ring substitution on the S-H bond dissociation enthalpies of thiophenols. An experimental and computational study.

There are conflicting reports on the origin of the effect of Y substituents on the S-H bond dissociation enthalpies (BDEs) in 4-Y-substituted thiophenols, 4-YC(6)H(4)S-H. The differences in S-H BDEs, [4-YC(6)H(4)S-H] - [C(6)H(5)S-H], are known as the total (de)stabilization enthalpies, TSEs, where TSE = RSE - MSE, i.e.

Theoretical study on the kinetics and mechanism for the reaction of FCO with NO.

The radical reaction mechanism of FCO + NO on the ground electronic state energy surface has been studied at the G2M level of theory based on the geometric parameters optimized at the B3LYP/6-311+G(d) level of theory. The two kinds of reaction pathways include the direct fluorine abstraction channel producing CO + FNO and the association channel forming the FC(O)NO complex. The former has a distinct barrier of 8.

Identification of a novel VNTR polymorphism in C6orf37 and its association with colorectal cancer risk in Chinese population.

Background: C6orf37 was a gene up-regulated in colorectal adenoma in our previous study. A variable region of C6orf37 sequence was found when we blasted its full sequence with NCBI nucleotide database.

Methods: RT-PCR and sequencing were conducted to identify the variable region of C6orf37 as VNTR.

Computational study on the mechanism and rate constant for the C6H5 + C6H5NO reaction.

The reaction mechanism of C6H5 + C6H5NO involving four product channels on the doublet-state potential energy surface has been studied at the B3LYP/6-31+G(d, p) level of theory. The first reaction channel occurs by barrierless association forming (C6H5)2NO (biphenyl nitroxide), which can undergo isomerization and decomposition. The second channel takes place by substitution reaction producing C12H10 (biphenyl) and NO.

The effect of chronic administration of sarizotan, 5-HT1A agonist/D3/D4 ligand, on haloperidol-induced repetitive jaw movements in rat model of tardive dyskinesia.

Dyskinesia is the most troublesome side effect in long-term treatment of both Parkinson's disease (PD) and schizophrenia. The 5-HT1A agonist and D3/D4 ligand sarizotan [Bartoszyk, G.D.

Alcohol consumption and mortality among middle-aged and elderly Japanese men and women.

Purpose: We conducted a prospective cohort study to examine the association between alcohol intake and the risk of all-cause mortality among middle-aged and elderly Japanese men and women.

Methods: At baseline (1988-1990), a total of 110,792 Japanese men and women aged 40 to 79 years were asked to complete a questionnaire that included information on alcohol intake, and were followed up for all-cause mortality through December 31, 1999. Relative risks (95% confidence interval) were calculated using Cox proportional-hazards models.

Early experience with enteric-coated mycophenolate sodium in de novo kidney transplant recipients.

Introduction: We sought to evaluate the efficacy of enteric-coated mycophenolate sodium (EC-MPS) and the gastrointestinal (GI) adverse events in de novo kidney transplant recipients.

Methods: This noncontrolled, retrospective review includes 22 de novo kidney transplant recipients. All patients received a standard course of basiliximab and were maintained on triple-drug therapy with EC-MPS, cyclosporine microemulsion (CsA), and prednisolone.