Theoretical investigation of substrate specificity for cytochromes P450 IA2, P450 IID6 and P450 IIIA4. - Francesca De Rienzo; Francesca Fanelli; Maria Cristina Menziani; Pier Giuseppe De Benedetti (J. Comput. Aided Mol. Des., 2000)

Theoretical descriptors for the quantitative rationalisation of plastocyanin mutant functional propertiess. - Francesca De Rienzo; Guy H. Grant; Maria Cristina Menziani (J. Comput. Aided Mol. Des., 2002)

Approaching the 5-HT3 receptor heterogeneity by computational studies of the transmembrane and intracellular domains. - Marta Del Cadia; Francesca De Rienzo; Maria Cristina Menziani (J. Comput. Aided Mol. Des., 2013)

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach. - Davide Presti; Frédéric Labat; Alfonso Pedone; Michael J. Frisch; Hrant P. Hratchian; Ilaria Ciofini; Maria Cristina Menziani; Carlo Adamo (J. Comput. Chem., 2016)

Structure and Energetics of PET-Hydrolyzing Enzyme Complexes: A Systematic Comparison from Molecular Dynamics Simulations. - Alessandro Berselli; Maria Cristina Menziani; Francesco Muniz-Miranda (J. Chem. Inf. Model., 2024)

Blueshift of the CN stretching vibration of acetonitrile in solution: computational and experimental study. - Francesco Muniz-Miranda; Alfonso Pedone; Maria Cristina Menziani (J. Comput. Chem., 2024)