Search results for "ODS"

Conformational properties of N-acetyl-N-methyl-alpha,beta-dehydroalanine N'-methylamide.

2006

The conformational properties of Ac-Delta(Me)Ala-NHMe (N-acetyl-N-methyl-alpha,beta-dehydroalanine N'-methylamide), as the simplest model of N-methyl-alpha,beta-dehydroamino acids, was examined with theoretical methods and in comparison with Ac-DeltaAla-NHMe and Ac-DeltaAla-NMe(2). The N-terminal amide of the Delta(Me)Ala residue easily adopts the configuration cis and the torsion angles phi, psi are highly flexible. The Delta(Me)Ala residue is a conformational flexibilizer as compared to the parent DeltaAla, which is a conformational stiffener. This seems to be the reason why Delta(Me)Ala is found in small natural cyclic peptides, where it ensures the conformational flexibility necessary f…

Improved Preparations of Molybdenum Coordination Compounds from Tetrachlorobis(diethyl ether)molybdenum(IV)

2001

International audience; The reduction of MoCl5 with metallic tin in diethyl ether provides a rapid and convenient entry to [MoCl4(OEt2)2] This compound can be transformed easily and in high yields into a variety of other useful synthons. The loss of ether in the solid state affords a new and reactive form of MoCl4. Treatment with THF, PMe3 or LiOtBu affords [MoCl4(THF)2], [MoCl4(PMe3)3] or [Mo(OtBu)4] in high isolated yields. Treatment with metallic tin in THF affords [MoCl3(THF)3] All of these reactions can be carried out under simple experimental conditions and represent significant improvements relative to previously reported syntheses of the same compounds.

Artifacts in Light Scattering Experiments Using Opaque Scattering Screens on the Example of Spinodal Decomposition

1996

Theoretical study of the OH addition to the endocyclic and exocyclic double bonds of the d-limonene

2005

Abstract The initial step of the d-limonene + OH gas-phase reaction mechanism was investigated by means of ab initio calculations. We have considered eight different possibilities for the OH addition, corresponding to the two C–C double bonds, the two C atoms of each double bond, and the syn or anti orientation, with respect to the isopropenyl group (endocyclic attack) or the ring cycle (exocyclic attack). Activation energies calculated at the QCISD(T)/6-31G(d)//UMP2/6-31G(d) level, show that there are preferred orientations for the OH addition under atmospheric conditions of temperature and pressure.

Experimental and theoretical investigations for the regio and stereoselective transformation of trans 1,2,3-trisubstituted aziridines into trans oxaz…

2003

The regio and stereoselective transformation of trans 1,2,3-trisubstituted aziridines into trans oxazolidin-2-ones takes place in good yield. However, the cis configuration at C2 and C3 in monocyclic aziridines is a limiting factor for this transformation. Ab initio calculations show that while the ring-opening process assisted by iodide is regioselective, the subsequent ring-closure is responsible for the retention of the configuration at the trans oxazolidin-2-ones. The larger energy found for the ring-closure process for the cis aziridines accounts for the non-formation of the cis oxazolidin-2-ones.

Experimental and estimated saturated vapour pressures of aroma compounds

1999

Abstract The saturated vapour pressure of d-linalool, 2-nonanone, d-limonene and isoamyl acetate were measured using a static method at different temperatures from 223 to 468 K. From the experimental values, Antoine's constants were determined to enable the calculations of the saturated vapour pressures at a given temperature. The saturated vapour pressure of the four aroma compounds at 298 K were respectively 27, 59, 200 and 733 Pa. These results were compared with those obtained using different estimation methods (Antoine–Grain, Watson, Lee–Kesler, Gomez–Thodos, Grain and Mackay). Gomez–Thodos' model was found to be the most accurate method for the estimation of the saturated vapour press…

Stereoelectronic properties ofN-acetyl-α,β-dehydroamino acidN′-methylamides

1998

α,β-Dehydroamino acids are useful peptide modifiers. However, their stereoelectronic properties still remain insufficiently recognized. Based on FTIR experiments in the range ofvs(N-H), AI, AII andvs(Cα=Cβ) and ab initio calculations with B3LYP/6–31G*, we studied the solution conformational preferences and the amide electron density perturbation of Ac-ΔXaa-NHMe, where ΔXaa=ΔAla, (E)-ΔAbu, (Z)-ΔAbu, (Z)-ΔLeu, (Z)-ΔPhe and ΔVal. Each of these dehydroamides adopts a C5 structure, which in Ac-ΔAla-NHMe is fully extended and accompanied by the strong C5 hydrogen bond. Interaction with bond Cα=Cβ lessens the amidic resonance within the flanking amide groups. TheN-terminal C=O bond is noticeably s…

Why Are Some Enzymes Dimers? Flexibility and Catalysis in Thermotoga maritima Dihydrofolate Reductase

2019

[Image: see text] Dihydrofolate reductase from Thermotoga maritima (TmDFHFR) is a dimeric thermophilic enzyme that catalyzes the hydride transfer from the cofactor NADPH to dihydrofolate less efficiently than other DHFR enzymes, such as the mesophilic analogue Escherichia coli DHFR (EcDHFR). Using QM/MM potentials, we show that the reduced catalytic efficiency of TmDHFR is most likely due to differences in the amino acid sequence that stabilize the M20 loop in an open conformation, which prevents the formation of some interactions in the transition state and increases the number of water molecules in the active site. However, dimerization provides two advantages to the thermophilic enzyme: …

Effect of protein/essential amino acids and resistance training on skeletal muscle hypertrophy: A case for whey protein

2010

Abstract Regardless of age or gender, resistance training or provision of adequate amounts of dietary protein (PRO) or essential amino acids (EAA) can increase muscle protein synthesis (MPS) in healthy adults. Combined PRO or EAA ingestion proximal to resistance training, however, can augment the post-exercise MPS response and has been shown to elicit a greater anabolic effect than exercise plus carbohydrate. Unfortunately, chronic/adaptive response data comparing the effects of different protein sources is limited. A growing body of evidence does, however, suggest that dairy PRO, and whey in particular may: 1) stimulate the greatest rise in MPS, 2) result in greater muscle cross-sectional …

ChemInform Abstract: Chemical Compounds and Toxicological Assessments of Drinking Water Stored in Polyethylene Terephthalate (PET) Bottles: A Source …

2012

A declaration of conformity according to European regulation No. 10/2011 is required to ensure the safety of plastic materials in contact with foodstuffs. This regulation established a positive list of substances that are authorized for use in plastic materials. Some compounds are subject to restrictions and/or specifications according to their toxicological data. Despite this, the analysis of PET reveals some non-intentionally added substances (NIAS) produced by authorized initial reactants and additives. Genotoxic and estrogenic activities in PET-bottled water have been reported. Chemical mixtures in bottled water have been suggested as the source of these toxicological effects. Furthermo…