Influence of the Counterpoise Correction on the Optimized Relativi Degrees of Freedom in the H-Bonded Complex Water-Formamide

peer reviewedThe correction of the basis set superposition error by the counterpoise method has been investigated at the SCF level for the weak H-bonded water-formamide complex and the results have been compared with the uncorrected results at the SCF, post SCF and semi-empirical AM1 and MNDO levels. Our particular concern has been the determination of the three optimized relative degrees of freedom and the relative stability of three C(s) geometrical conformations. The conclusions are that the counterpoise correction weakly conditions the variation in the degrees of freedom and the relative stabilities of the three conformers. The correction is obviously inadequate to describe intramolecular deformation

Qualitative Comparison between the Quantum Calculations and Electrospray Mass Spectra of Complexes of Polyammonium Macrotricyclic Ligands with Dicarboxylic Acids

The host-guest interactions play a very important role in chemical and biological processes. It is therefore important to be able to characterize these complexes. Electrospray mass spectrometry can be used to characterize the complex formation. It provides information on the mass and the charge of these ionic complexes. In this article, we show that the use of ab initio and semiempirical calculations, in addition to the results obtained by electrospray mass spectrometry, reveal to be a promising tool for the study of these noncovalent complexes. In this article, host-guest complexes formed by macropolycyclic polyammonium host molecules and dicarboxylic acids are studied

NMR structure of Citrobacter freundii AmpD, comparison with bacteriophage T7 lysozyme and homology with PGRP domains.

AmpD is a bacterial amidase involved in the recycling of cell-wall fragments in Gram-negative bacteria. Inactivation of AmpD leads to derepression of beta-lactamase expression, presenting a major pathway for the acquisition of constitutive antibiotic resistance. Here, we report the NMR structure of AmpD from Citrobacter freundii (PDB accession code 1J3G). A deep substrate-binding pocket explains the observed specificity for low molecular mass substrates. The fold is related to that of bacteriophage T7 lysozyme. Both proteins bind zinc at a conserved site and require zinc for amidase activity, although the enzymatic mechanism seems to differ in detail. The structure-based sequence alignment identifies conserved features that are also conserved in the eukaryotic peptidoglycan recognition protein (PGRP) domains, including the zinc-coordination site in several of them. PGRP domains thus belong to the same fold family and, where zinc-binding residues are conserved, may have amidase activity. This hypothesis is supported by the observation that human serum N-acetylmuramyl-L-alanine amidase seems to be identical with a soluble form of human PGRP-L

Numerical computation of the electrostatic interaction energy between methanol and the dyad water-imidazole

peer reviewedThe electrostatic interaction energy between methanol and the dyad water-imidazole has been computed numerically at three levels of approximation from 3D grids of the charge density of one partner and the electrostatic potential of the other. The minimum positions and energy values thus obtained compare well with those calculated analytically. The numerical procedure is especially interesting for the prediction of the stable conformers

Structure-activity relationships on adrenoceptors and imidazoline-preferring binding sites (I(1,2)-PBSs). Part 1: Weak intramolecular H-bond and conformational flexibility in a new I1-PBS-selective imidazoline analogue, trans1-(4',5'-dihydro-1'H-imidazol-2'-yl)methyl-2-hydroxyindane (PMS 952).

The highly selective I1-PBS imidazoline analogue PMS 952 has been selected to study the incidence of intramolecular hydrogen bond and molecular flexibility on its biological activity. On one hand, the weak energy difference between three calculated conformers does not support the stabilization of one conformer by an internal hydrogen bond. The 3-D electrostatic map confirms this feature and the solvent effect does not significantly modify the relative energy of these conformers. On the other hand, the conformational spaces of the neutral and ionized forms present a great number of equilibrium structures, in a short energetic range (20 Kcal). The results are representative of an exceptional conformational flexibility due to a cooperative effect between several parts of the molecule

Nutritive Value of \u3ci\u3eAlopecurus Pratensis, Festuca Rubra, Arrhenatherum Elatius\u3c/i\u3e and \u3ci\u3eLolium Perenne\u3c/i\u3e Grown in the South of Belgium

In Europe, recent strategies have aimed at encouraging farmers to use production techniques more efficient in preserving the environment and maintaining natural areas. Those strategies have encouraged the use of secondary grass species in forage production systems. However, the nutritive value of those grasses is not well known. Therefore, the aim of the present study was to evaluate the energy and nitrogen values of Alopecurus pratensis (ALPR), Festuca rubra (FERU) and Arrhenatherum elatius (AREL) under moderate rates of nitrogen (N) application (60 kg N/ha per cut) and a hay-cutting regime (2 cuts/year: 25 May and 9 July). Lolium perenne cv. Bastion (LOPE) was used as a control. The first cut of ALPR was a mixture of 18 April and 25 May cuts

Overview of possibilities and challenges of the use of infrared spectrometry in cattle breeding

peer reviewedNear or mid-infrared (NIR or MIR) spectrometry is a versatile and cost-efficient technology used in cattle production to trace the chemical composition of gases, liquids and solid matters. Recent research showed the potential of MIR spectrometry in milk to predict many different milk components but also status and well-being of the cows, quality of their products, their efficiency and their environmental impact. Under changing socio-economic circumstances, novels traits could help to select for enlarged breeding objectives. But the following challenges need to be overcome: (1) access to and harmonization of MIR data; (2) availability of reference values representing the variability to be described, also highlighting the importance of international collaborations; (3) difficulties to obtain, but also to transfer prediction equations between instruments; (4) modeling of the massive longitudinal data generated; (5) estimation of parameters to assess phenotypic and genetic variability and links with other traits leading to the; (6) assessment of the position of novel traits in breeding objectives. Recent research reported how to address these issues for traits close to routine use including fatty acids and methane. Expected future developments include direct use of MIR data and multivariate modeling of novel traits. Similarly, genomic prediction for novel traits, which are limited by the availability of phenotyped reference populations, will also benefit from the use of correlated, MIR predicted, traits. Currently, MIR instruments can only be used in the frame of milk recording and not on-farm. But recent research showed that NIR is closing the gap thereby allowing advances in precise on-farm phenotyping and giving new opportunities for breeding, but also management. Possibilities for the use of infrared technologies for other trait groups such as meat composition and quality should allow cross-fostering of developments

Impact of high-wheat bran diet on sows’ microbiota, performances and progeny’s growth and health

Finding alternatives to antimicrobial growth promoters is part of the goal of improving sustainability in pig production. Dietary fibres are considered as health-promoting substances acting on pigs’ microbiota. This study aimed to investigate whether the enrichment of sows’ diet with high levels of wheat bran (WB) could impact the performances of sows and piglets’ health. Seven sows were fed a control diet (CON) and 8 sows a WB diet from day 43 of gestation (WB 240 g/kg DM) until the end of the lactation period (WB 140 g/kg DM). Diets were formulated to be iso-energetic and iso-nitrogenous by changing the proportions of some ingredients. Faeces were sampled at different time points (before treatment, during treatment: in gestation and lactation) to determine microbiota composition (sequencing with Illumina MiSeq). Milk was sampled weekly to determine lactose, fat and protein concentration by mid-infrared technology and IgA and IgG contents by ELISA. Before weaning (d26-27), piglets were euthanized, intestinal contents and tissues sampled for further analyses. Zootechnical performances of sows and piglets were recorded. Statistical analyses were performed using the SAS MIXED procedure and repeated measurements. Treatment never impacted piglets’ weight (P=0.51). Sows’ ingestion during the lactation period was comparable between both treatments until the last 4 days of lactation where the percentage of target ingestion was significantly (P<0.001) lower for the WB (66%) compared to the CON group (89%). No effect on sows’ backfat and weight changes was observed. An increased abundance of Lactobacillus spp. in feces of the WB group was observed in gestation before and after diet change (8.8% vs 15.1% of total bacteria). However, for the overall genera changes between treatments, it only seems to occur for minor groups of bacteria. Milk protein, fat, IgG and IgA were not affected by treatment, but a time-effect (P<0.001) was observed while treatment impacted (P<0.05) lactose content. In conclusion, sows’ performances were not affected by the high WB diet and more research on the piglets’ samples is foreseen