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Nagy G.N.,Budapest University of Technology and Economics | Nagy G.N.,Institute of Enzymology | Marton L.,University of Szeged | Marton L.,Institute of Enzymology | And 10 more authors.
Angewandte Chemie - International Edition | Year: 2014

Cation-π interactions to cognate ligands in enzymes have key roles in ligand binding and enzymatic catalysis. We have deciphered the key functional role of both charged and aromatic residues within the choline binding subsite of CTP:phosphocholine cytidylyltransferase and choline kinase from Plasmodium falciparum. Comparison of quaternary ammonium binding site structures revealed a general composite aromatic box pattern of enzyme recognition sites, well distinguished from the aromatic box recognition site of receptors. © 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Stirling A.,Institute of Organic Chemistry Research | Nair N.N.,Indian Institute of Technology Kanpur | Lledos A.,Autonomous University of Barcelona | Ujaque G.,Autonomous University of Barcelona
Chemical Society Reviews | Year: 2014

We present here a review of the mechanistic studies of the Wacker process stressing the long controversy about the key reaction steps. We give an overview of the previous experimental and theoretical studies on the topic. Then we describe the importance of the most recent Ab Initio Molecular Dynamics (AIMD) calculations in modelling organometallic reactivity in water. As a prototypical example of homogeneous catalytic reactions, the Wacker process poses serious challenges to modelling. The adequate description of the multiple role of the water solvent is very difficult by using static quantum chemical approaches including cluster and continuum solvent models. In contrast, such reaction systems are suitable for AIMD, and by combining with rare event sampling techniques, the method provides reaction mechanisms and the corresponding free energy profiles. The review also highlights how AIMD has helped to obtain a novel understanding of the mechanism and kinetics of the Wacker process. This journal is © the Partner Organisations 2014.

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