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Are AM1 ligand‐protein binding enthalpies good enough for use in the rational design of new drugs?
We have examined the performance of semiempirical quantum mechanical methods in solving the problem of accurately predicting protein‐ligand binding energies and geometries. Expand
Lightweight concretes of activated metakaolin-fly ash binders, with blast furnace slag aggregates
Abstract This work investigated geopolymeric lightweight concretes based on binders composed of metakaolin with 0% and 25% fly ash, activated with 15.2% of Na2O using sodium silicate of modulusExpand
Glycerol based solvents: synthesis, properties and applications
The most recent advances in the use of glycerol and glycerol derivatives as solvents are reviewed. There are an increasing number of examples of the use of glycerol itself as a reaction medium,Expand
Solvent effects on the mechanism and selectivities of asymmetric Diels-Alder reactions
The electrostatic effect of the solvent on the reaction of cyclopentadiene with methyl acrylate has been studied with the help of a Self-Consistent Reaction Field model by means of ab initioExpand
Influence of Polarity and Activation Energy in Microwave–Assisted Organic Synthesis (MAOS)
The aim of this work was to determine the parameters that have decisive roles in microwave-assisted reactions and to develop a model, using computational chemistry, to predict a priori the type ofExpand
Quantitative structure–property relationships prediction of some physico-chemical properties of glycerol based solvents
Quantitative structure–properties relationships (QSPR) models have been developed for three characteristic properties of a series of 62 new glycerol derivatives, relevant to solvent classificationExpand
Role of Substituents in the Solid Acid-Catalyzed Cleavage of the β-O-4 Linkage in Lignin Models
The role of substituents in the acidolysis of several lignin models bearing a β-O-4 linkage was studied through experimental (by using Nafion SAC-13 as a heterogeneous catalyst) and theoretical dataExpand
Effect of the Reaction Conditions on the Epoxidation of Alkenes with Hydrogen Peroxide Catalyzed by Silica-Supported Titanium Derivatives
Abstract Silica-supported titanium catalysts are active in the epoxidation of cyclohexene with diluted hydrogen peroxide at 80°C. At low H 2 O 2 /Ti ratio the contribution of the direct mechanism ofExpand
Synthetic Transformations for the Valorization of Fatty Acid Derivatives
Oleochemistry is a growing field from an industrial point of view, and it is fundamental to more sustainable chemical production that is less dependent on fossil sources. From this point of view, theExpand
Epoxidation of cyclooctene and cyclohexene with hydrogen peroxide catalyzed by bis[3,5-bis(trifluoromethyl)-diphenyl] diselenide: Recyclable catalyst-containing phases through the use of
A green strategy has been explored for olefin epoxidation which combines renewable solvents (derived from glycerol), aqueous hydrogen peroxide, and catalyst recycling (a seleninic acid derivative).Expand