Computational approaches based on Molecular Dynamics simulations, Quantum Mechanical methods and 3D Quantitative Structure-Activity Relationships were employed by computational chemistry groups at the University of Milano-Bicocca to study biological processes at the molecular level. The paper reports the methodologies adopted and the results obtained on Aryl hydrocarbon Receptor and homologous PAS proteins mechanisms, the properties of prion protein peptides, the reaction pathway of hydrogenase and peroxidase enzymes and the defibrillogenic activity of tetracyclines. © Springer-Verlag 2007.
Moro, G., Bonati, L., Bruschi, M., Cosentino, U., DE GIOIA, L., Fantucci, P., et al. (2007). Computational approaches to shed light on molecular mechanisms in biological processes. THEORETICAL CHEMISTRY ACCOUNTS, 117(5-6), 723-741 [10.1007/s00214-006-0203-4].
Computational approaches to shed light on molecular mechanisms in biological processes
MORO, GIORGIO;BONATI, LAURA;BRUSCHI, MAURIZIO;COSENTINO, UGO RENATO;DE GIOIA, LUCA;FANTUCCI, PIERCARLO;ZAMPELLA, GIUSEPPE
2007
Abstract
Computational approaches based on Molecular Dynamics simulations, Quantum Mechanical methods and 3D Quantitative Structure-Activity Relationships were employed by computational chemistry groups at the University of Milano-Bicocca to study biological processes at the molecular level. The paper reports the methodologies adopted and the results obtained on Aryl hydrocarbon Receptor and homologous PAS proteins mechanisms, the properties of prion protein peptides, the reaction pathway of hydrogenase and peroxidase enzymes and the defibrillogenic activity of tetracyclines. © Springer-Verlag 2007.
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