Search Results - "Menziani, M."

A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses by Pedone, Alfonso, Malavasi, Gianluca, Menziani, M. Cristina, Cormack, Alastair N, Segre, Ulderico

“…A new empirical pairwise potential model for ionic and semi-ionic oxides has been developed. Its transferability and reliability have been demonstrated by…”
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Elucidation of the Structural Role of Fluorine in Potentially Bioactive Glasses by Experimental and Computational Investigation by Lusvardi, G, Malavasi, G, Cortada, M, Menabue, L, Menziani, M. C, Pedone, A, Segre, U

“…Glasses belonging to the Na2O-CaO-P2O5−SiO2 system and modified by CaF2 substitution for CaO and Na2O alternatively, were synthesized and characterized…”
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Molecular Dynamics Studies of Stress−Strain Behavior of Silica Glass under a Tensile Load by Pedone, Alfonso, Malavasi, Gianluca, Menziani, M. Cristina, Segre, Ulderico, Cormack, Alastair N

“…Molecular dynamics (MD) simulations were carried out to study the stress−strain diagrams of crystalline and amorphous silica under different nonequilibrium…”
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Role of Magnesium in Soda-Lime Glasses: Insight into Structural, Transport, and Mechanical Properties through Computer Simulations by Pedone, Alfonso, Malavasi, Gianluca, Menziani, M. Cristina, Segre, Ulderico, Cormack, Alastair N

“…The role of Mg in soda-lime glasses was elucidated by classical molecular dynamics (MD) simulations. The effect of the replacement of CaO for MgO on the…”
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Quantitative Structure−Property Relationships of Potentially Bioactive Fluoro Phospho-silicate Glasses by Lusvardi, G, Malavasi, G, Tarsitano, F, Menabue, L, Menziani, M.C, Pedone, A

“…In this work, the glass transition temperature and chemical durability of bioactive phospho-silicate glasses were experimentally determined and correlated to…”
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Qualitative and Quantitative Structure−Property Relationships Analysis of Multicomponent Potential Bioglasses by Linati, Laura, Lusvardi, Gigliola, Malavasi, Gianluca, Menabue, Ledi, Menziani, M. Cristina, Mustarelli, Piercarlo, Segre, Ulderico

“…The results of a qualitative and quantitative structure−property relationships analysis of multicomponent potential bioglasses of composition (2 −…”
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Void size distribution in MD-modelled silica glass structures by Malavasi, Gianluca, Menziani, M. Cristina, Pedone, Alfonso, Segre, Ulderico

“…The void distribution of different models of the silica glass have been analyzed in terms of the Voronoi–Delaunay description of the void space into a…”
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New insights into the bioactivity of SiO2–CaO and SiO2–CaO–P2O5 sol–gel glasses by molecular dynamics simulations by Malavasi, G., Menabue, L., Menziani, M. C., Pedone, A., Salinas, A. J., Vallet-Regí, M.

“…The structures of binary x CaO · (100 −  x )SiO 2 glasses with x  = 10, 20 and 30 mol-% and ternary (20 −  x )CaO · x P 2 O 5 · 80SiO 2 glasses with x  = 3,…”
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Electrostatic Analysis and Brownian Dynamics Simulation of the Association of Plastocyanin and Cytochrome F by De Rienzo, Francesca, Gabdoulline, Razif R., Menziani, M. Cristina, De Benedetti, Pier G., Wade, Rebecca C.

“…The oxidation of cytochrome f by the soluble cupredoxin plastocyanin is a central reaction in the photosynthetic electron transfer chain of all oxygenic…”
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Further Studies on the Interaction of the 5-Hydroxytryptamine3 (5-HT3) Receptor with Arylpiperazine Ligands. Development of a New 5-HT3 Receptor Ligand Showing Potent Acetylcholinesterase Inhibitory Properties by Cappelli, Andrea, Gallelli, Andrea, Manini, Monica, Anzini, Maurizio, Mennuni, Laura, Makovec, Francesco, Menziani, M. Cristina, Alcaro, Stefano, Ortuso, Francesco, Vomero, Salvatore

“…Novel arylpiperazine derivatives bearing lipophilic probes were designed, synthesized, and evaluated for their potential ability to interact with the…”
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Synthesis, Characterization, and Molecular Dynamics Simulation Of Na2O−CaO−SiO2−ZnO Glasses by Lusvardi, G, Malavasi, G, Menabue, L, Menziani, M. C

“…The glass of composition Na2O·CaO·2SiO2 was modified upon addition of ZnO to obtain the series of glasses Na2O·CaO·2SiO2·xZnO (x = 0.17, 0.34, 0.68), where x =…”
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Molecular dynamics simulations of sodium silicate glasses: Optimization and limits of the computational procedure by Pota, M., Pedone, A., Malavasi, G., Durante, C., Cocchi, M., Menziani, M.C.

“…The performance of the molecular dynamics (MD) simulations to obtain the structure of silica glasses containing different concentrations of alkali oxides has…”
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Modeling the Binding Affinity of p38α MAP Kinase Inhibitors by Partial Least Squares Regression by Basant, Nikita, Durante, Caterina, Cocchi, Marina, Menziani, M. Cristina

“…The p38 mitogen‐activated protein kinase is activated by environmental stress and cytokines and plays a role in transcriptional regulation and inflammatory…”
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Theoretical quantitative structure–activity relationships of flavone ligands interacting with cytochrome P450 1A1 and 1A2 isozymes by Iori, F., Fonseca, R. da, Ramos, M. João, Menziani, M.C.

“…[Display omitted] Theoretical descriptors obtained from quantum mechanical calculations on isolated ligands in different media and molecular dynamics…”
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A Computational Tool for the Prediction of Crystalline Phases Obtained from Controlled Crystallization of Glasses by Lusvardi, Gigliola, Malavasi, Gianluca, Menabue, Ledi, Menziani, M. Cristina, Pedone, Alfonso, Segre, Ulderico

“…An automatic tool (named CLUSTER) for the prediction of the most probable crystal phases that can separate from glasses has been developed. The program…”
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Blue copper proteins: A comparative analysis of their molecular interaction properties by DE RIENZO, F., GABDOULLINE, R.R., MENZIANI, M.C., WADE, R.C.

“…Blue copper proteins are type-I copper-containing redox proteins whose role is to shuttle electrons from an electron donor to an electron acceptor in bacteria…”
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Bivalent Ligands for the Serotonin 5-HT3 Receptor by Cappelli, Andrea, Manini, Monica, Paolino, Marco, Gallelli, Andrea, Anzini, Maurizio, Mennuni, Laura, Del Cadia, Marta, De Rienzo, Francesca, Menziani, M. Cristina, Vomero, Salvatore

“…The serotonin 5-HT3 receptor is a ligand-gated ion channel, which by virtue of its pentameric architecture, can be considered to be an intriguing example of…”
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Properties of Zinc Releasing Surfaces for Clinical Applications by Lusvardi, G., Malavasi, G., Menabue, L., Menziani, M.C., Pedone, A., Segre, U., Aina, V., Perardi, A., Morterra, C., Boccafoschi, F., Gatti, S., Bosetti, M., Cannas, M.

“…Two series of glasses of general formula (2-p) SiO2·1.1Na 2O·CaO·pP2O5·xZnO (p=0.10, 0.20; x=0.0, 0.16, 0.35, and 0.78) have been analyzed for physico-chemical…”
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Theoretical investigation of substrate specificity for cytochromes P450 IA2, P450 IID6 and P450 IIIA4 by De Rienzo, F, Fanelli, F, Menziani, M C, De Benedetti, P G

“…Three-dimensional models of the cytochromes P450 IA2, P450 IID6 and P450 IIIA4 were built by means of comparative modeling using the X-ray crystallographic…”
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Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques by Pedone, Alfonso, Malavasi, Gianluca, Cormack, Alastair N., Segre, Ulderico, Menziani, M. Cristina

“…This paper shows recent progresses in the field of computer simulations of inorganic glasses. Molecular dynamics simulations and energy minimization methods…”
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