ListarPrograma de Doctorat en Química Teòrica i Modelització Computacional por tema "Enzimas"
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Quantum Mechanics/Molecular Mechanics modeling of biological relevant reactions catalyzed by enzymes
Universitat Jaume I (2017-09-28)A theoretical study of the hydrolysis of a β-lactam antibiotic was carried out in gas phase at different levels of theory. Later, the reaction was studied in solution, describing the sub-set of atoms of the QM region with ...