Updated ATLAS of Biochemistry with New Metabolites and Improved Enzyme Prediction Power
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In this section, the synthesis of saturated N- and O-heterocycles via formal cycloaddition is presented. The main focus is on metal-catalyzed reactions involving C–C or C–X σ bond cleavage in three- or four-membered rings. After a fast presentation of pion ...
The catalytic activity of [Cp*OsBr2(PPh3)] in conjunction with Mg has been evaluated for atom transfer radical addition (ATRA) and cyclization (ATRC) reactions. The Os complex enabled these reactions to be performed with similar efficiency as that of the a ...
Tetrahydrofurans and pyrrolidines are among the most important heterocycles found in bioactive compounds. Cyclization-functionalization domino reactions of alcohols or amines onto olefins,constitute one of the most efficient methods to access them. In this ...
Quantification of chemical toxicity continues to be generally based on measured external concentrations. Yet, internal chemical concentrations have been suggested to be a more suitable parameter. To better understand the relationship between the external a ...
A chiral phosphoric acid (5)-catalyzed three-component Povarov reaction of aldehydes 2, anilines 3, and enecarbamates 4 afforded cis-4-amino-2-aryl(alkyl)-1,2,3,4-tetrahydroquinolines 1 in high yields with excellent diastereoselectivities (>95%) and almost ...
Caspases are fundamental targets for pharmaceutical interventions in a variety of diseases involving disregulated apoptosis. Here, we present a quantum mechanics/mol. mechanics Car-Parrinello study of key steps of the enzymic reaction for a representative ...
In analogy to the authors' successful PX2+ insertion reactions, an AsX2+ insertion route was explored to obtain new arsenic halogen cations. Two new salts were prepd.: AsBr4+[Al(OR)4]-, starting from AsBr3, Br2 and Ag[Al(OR)4], and I2As-PI3+[Al(OR)]4 from ...
Detailed knowledge of hydrocarbon radical thermochemistry is critical for understanding diverse chemical phenomena, ranging from combustion processes to organic reaction mechanisms. Unfortunately, experimental thermochemical data for many radical species t ...
The authors present a QM/MM ab initio mol. dynamics study of the peptide hydrolysis reaction catalyzed by HIV-1 protease. The QM/MM calcns. are based on previous extensive classical MD simulations on the protein in complex with a model substrate. Gradient- ...
During the last decade the field of computational chem. has experienced an enormous progress. Due to the exponential increase in computer power and the development of new computational methods it has now become possible to treat many complex chem. and biol ...
