ListarDepartament: Química Inorgànica i Orgànica por tema "Molecular dynamics"
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Protein Flexibility and Preorganization in the Design of Enzymes. The Kemp Elimination Catalyzed by HG3.17
ACS Publications (2015)A recently designed enzyme, HG3.17, obtained by directed evolution, has shown a catalytic activity close to natural enzymes. Hybrid QM/MM molecular dynamics simulations for the Kemp elimination in this new enzyme have ... -
Tripodal halogen bonding iodo-azolium receptors for anion recognition
Royal Society of Chemistry (2017)The synthesis, characterization and anion binding properties of 1,3,5-tri-substituted benzene platform-based tripodal receptors containing halogen bonding (XB) iodo-imidazolium and iodo-triazolium motifs, and hydrogen ...