The C23A system, an exmaple of quantitative control of plant growth associated with a data base

The architecture of the C23A (Chambers de Culture Automatique en Atmosphere Artificielles) system for the controlled study of plant physiology is described. A modular plant growth chambers and associated instruments (I.R. CO2 analyser, Mass spectrometer and Chemical analyser); network of frontal processors controlling this apparatus; a central computer for the periodic control and the multiplex work of processors; and a network of terminal computers able to ask the data base for data processing and modeling are discussed. Examples of present results are given. A growth curve analysis study of CO2 and O2 gas exchanges of shoots and roots, and daily evolution of algal photosynthesis and of the pools of dissolved CO2 in sea water are discussed

Computer Aided Aroma Design. II. Quantitative structure-odour relationship

Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties, which can be difficult when complex molecular structures like odours are sought and their odour quality are definitely subjective or their odour intensity are partly subjective as stated in Rossitier’s review (1996). The CAAD methodology and a novel molecular framework were presented in part I. Part II focuses on a classification methodology to characterize the odour quality of molecules based on Structure – Odour Relation (SOR). Using 2D and 3D molecular descriptors, Linear Discriminant Analysis (LDA) and Artificial Neural Network are compared in favour of LDA. The classification into balsamic / non balsamic quality was satisfactorily solved. The classification among five sub notes of the balsamic quality was less successful, partly due to the selection of the Aldrich’s Catalog as the reference classification. For the second case, it is shown that the sweet sub note considered in Aldrich’s Catalog is not a relevant sub note, confirming the alternative and popular classification of Jaubert et al., (1995), the field of odours

Computer Aided Aroma Design. I. Molecular knowledge framework

Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties, which can be difficult when complex molecular structures like odours are sought and when their odour quality are definitely subjective whereas their odour intensity are partly subjective as stated in Rossitier’s review (1996). In part I, provided that classification rules like those presented in part II exist to assess the odour quality, the CAAD methodology presented proceeds with a multilevel approach matched by a versatile and novel molecular framework. It can distinguish the infinitesimal chemical structure differences, like in isomers, that are responsible for different odour quality and intensity. Besides, its chemical graph concepts are well suited for genetic algorithm sampling techniques used for an efficient screening of large molecules such as aroma. Finally, an input/output XML format based on the aggregation of CML and ThermoML enables to store the molecular classes but also any subjective or objective property values computed during the CAAD process

A study on PDC drill bits quality

The quality of innovating PDC (Polycrystalline Diamond Compact) bits materials needs to be determined with accuracy by measuring cutting efficiency and wear rate, both related to the overall mechanical properties. An original approach is developed to encompass cutting efficiency and wear contribution to the overall sample quality. Therefore, a lathe-type test device was used to abrade specific samples from various manufacturers. Post-experiment analyzes are based on models establishing coupled relationships between cutting and friction stresses related to the drag bits excavation mechanism. These models are implemented in order to evaluate cutting efficiency and to estimate wear of the diamond insert. Phase analysis by XRD and finite element simulations were performed to explain the role of physicochemical parameters on the calculated quality factor values. Four main properties of PDC material were studied to explain quality results obtained in this study: cobalt content in samples that characterizes hardness/fracture toughness compromise, undesired phase as tungsten carbide weakening diamond structure, diamond grains sizes and residual stresses distribution affecting abrasion resistance

Quantitative Structure - Odor Relationship: Using of Multidimensional Data Analysis and Neutral Network Approaches

Structure - odor relationships (SOR) are key issues for the synthesis of new odorant molecules. But, this relation is hard to model, due to limited understanding of olfaction phenomena and the subjectivity of odor quantity and quality as stated in Rossitier's review (1996). Many molecular descriptors are used to correlate molecule's odor, but no universal rules emerge in this field. In this paper, we focus on the use of molecular descriptors as an alternative approach in the prediction of odors, by the mean of regression techniques. Principal Component Analysis (PCA) and Stepwise Collinearity Diagnosis (SCD) techniques are used to reduce the dimensionality of data, by the identification of significant molecular descriptors. Then, the chosen molecular descriptors are used with a neural networks algorithm to correlate the structure to molecular odor quality. The results are validated on balsamic flavor

Study of the relationship between photosynthesis, respiration, transpiration, and mineral nutrition in wheat

The growth of wheat (triticum aestivum) was studied in an enclosed controlled environment for a period of 70 days. The exchange of gases (photosynthesis, respiration), water (transpiration) and the consumption of mineral elements (nitrogen, phosphorus, potassium) were continuously measured. The dynamical relations observed in the different physiological functions, under the influence of growth and in response to environment modifications are presented. The influence of carbon dioxide content during growth (normal or double percentage) was made clear

Nickel and gtp modulate helicobacter pylori ureg structural flexibility

UreG is a P-loop GTP hydrolase involved in the maturation of nickel-containing urease, an essential enzyme found in plants, fungi, bacteria, and archaea. This protein couples the hydrolysis of GTP to the delivery of Ni(II) into the active site of apo-urease, interacting with other urease chaperones in a multi-protein complex necessary for enzyme activation. Whereas the conformation of Helicobacter pylori (Hp) UreG was solved by crystallography when it is in complex with two other chaperones, in solution the protein was found in a disordered and flexible form, defining it as an intrinsically disordered enzyme and indicating that the well-folded structure found in the crystal state does not fully reflect the behavior of the protein in solution. Here, isothermal titration calorimetry and site-directed spin labeling coupled to electron paramagnetic spectroscopy were successfully combined to investigate HpUreG structural dynamics in solution and the effect of Ni(II) and GTP on protein mobility. The results demonstrate that, although the protein maintains a flexible behavior in the metal and nucleotide bound forms, concomitant addition of Ni(II) and GTP exerts a structural change through the crosstalk of different protein regions

Conformational selection underlies recognition of a molybdoenzyme by its dedicated chaperone

Molecular recognition is central to all biological processes. Understanding the key role played by dedicated chaperones in metalloprotein folding and assembly requires the knowledge of their conformational ensembles. In this study, the NarJ chaperone dedicated to the assembly of the membrane-bound respiratory nitrate reductase complex NarGHI, a molybdenum-iron containing metalloprotein, was taken as a model of dedicated chaperone. The combination of two techniques ie site-directed spin labeling followed by EPR spectroscopy and ion mobility mass spectrometry, was used to get information about the structure and conformational dynamics of the NarJ chaperone upon binding the N-terminus of the NarG metalloprotein partner. By the study of singly spin-labeled proteins, the E119 residue present in a conserved elongated hydrophobic groove of NarJ was shown to be part of the interaction site. Moreover, doubly spin-labeled proteins studied by pulsed double electron-electron resonance (DEER) spectroscopy revealed a large and composite distribution of inter-label distances that evolves into a single preexisting one upon complex formation. Additionally, ion mobility mass spectrometry experiments fully support these findings by revealing the existence of several conformers in equilibrium through the distinction of different drift time curves and the selection of one of them upon complex formation. Taken together our work provides a detailed view of the structural flexibility of a dedicated chaperone and suggests that the exquisite recognition and binding of the N-terminus of the metalloprotein is governed by a conformational selection mechanism

The NRPD1 N-terminus contains a Pol IV-specific motif that is critical for genome surveillance in Arabidopsis

RNA-guided surveillance systems constrain the activity of transposable elements (TEs) in host genomes. In plants, RNA polymerase IV (Pol IV) transcribes TEs into primary transcripts from which RDR2 synthesizes double-stranded RNA precursors for small interfering RNAs (siRNAs) that guide TE methylation and silencing. How the core subunits of Pol IV, homologs of RNA polymerase II subunits, diverged to support siRNA biogenesis in a TE-rich, repressive chromatin context is not well understood. Here we studied the N-terminus of Pol IV’s largest subunit, NRPD1. Arabidopsis lines harboring missense mutations in this N-terminus produce wild-type (WT) levels of NRPD1, which co-purifies with other Pol IV subunits and RDR2. Our in vitro transcription and genomic analyses reveal that the NRPD1 N-terminus is critical for robust Pol IV-dependent transcription, siRNA production and DNA methylation. However, residual RNA-directed DNA methylation observed in one mutant genotype indicates that Pol IV can operate uncoupled from the high siRNA levels typically observed in WT plants. This mutation disrupts a motif uniquely conserved in Pol IV, crippling the enzyme's ability to inhibit retrotransposon mobilization. We propose that the NRPD1 N-terminus motif evolved to regulate Pol IV function in genome surveillance