Search results for "QSPR"
showing 4 items of 14 documents
MADoSPRO: a new approach to molecular modelling studies on a series of DNA minor groove binders
2006
The aim of this work was devoted to develop a method to predict Delta G values for a series of minor groove binders. Starting from a matrix of docking dataset for 10 minor groove binders (known and not) to 20 DNA fragments, with various sequences, it was possible to analyze the interaction modes and to calculate the Delta G value for new derivatives through MADoSPRO procedure. The method allowed, through the QSPR analysis, to characterize the type of interactions in such complexes, that was demonstrated to be related to quantum chemical and electrostatic descriptors, in agreement with the information available in literature on the structural requirements of specific minor groove ligands. Mo…
Application de l'approche QSAR/QSPR à la perception des arômes
2009
National audience
Study of relationships between the structure of aroma compounds and their retention-release between vapour phase and dairy gels
2010
An integrated approach physicochemistry and structures activity relationships has been carried out to study the aroma compounds retention-release phenomenon in a fat free dairy gel added with pectin. This study aimed to identify the molecular properties that govern this phenomenon assuming that modifying the structure leads automatically to a change in the retention-release of aroma compounds. For this purpose, we have determined the partition coefficients of 28 aroma compounds in water, in pectin gels and in dairy gels supplemented or not supplemented with pectin, at equilibrium conditions using the PRV method (Phase Ratio Variation). Then, we have performed a structure-retention relations…