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.
Articolo in rivista - Articolo scientifico
Prion protein peptide, 3D-QSAR, Protein structure prediction, Protein structural flexibility, DFT calculations, Catalysis
English
2007
117
5-6
723
741
none
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].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/271
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