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Title: Computational approaches to shed light on molecular mechanisms in biological processes
Authors: Moro, G
Bonati, L
Bruschi, M
Cosentino, U
De Gioia, L
Fantucci, PC
Pandini, A
Papaleo, E
Pitea, D
Saracino, GAA
Zampella, G
Keywords: 3D-QSAR;Catalysis;DFT calculations;Prion protein peptide;Protein structural flexibility;Protein structure prediction
Issue Date: 2007
Citation: Theoretical Chemistry Accounts, 117:5-6, pp. 723 - 741, 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.
ISSN: 1432-881X
Appears in Collections:Dept of Computer Science Research Papers

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