List of works - Maria Cristina Menziani

A Computational Tool for the Prediction of Crystalline Phases Obtained from Controlled Crystallization of Glasses

scientific article published on 01 November 2005

A DFT Approach to the Surface-Enhanced Raman Scattering of 4-Cyanopyridine Adsorbed on Silver Nanoparticles

scientific article published on 28 August 2019

A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses

scientific article published on 01 June 2006

A closer look into the ubiquitin corona on gold nanoparticles by computational studies

A computational model of the 5-HT 3 receptor extracellular domain: search for ligand binding sites

A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants.

scientific article published in January 2006

A first step towards the understanding of the 5-HT3 receptor subunit heterogeneity from a computational point of view

scientific article published on 09 August 2012

Ab InitioModeling and Molecular Dynamics Simulation of the α1b-Adrenergic Receptor Activation

scientific article published on 01 March 1998

Accurate First-Principle Prediction of (29)Si and (17)O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite

scientific article published on December 2008

An atomic-level look at the structure-property relationship of cerium-doped glasses using classical molecular dynamics

Approaching the 5-HT₃ receptor heterogeneity by computational studies of the transmembrane and intracellular domains

scientific article published on 16 June 2013

Arylsulfonyl Groups: The Best Cyclization Auxiliaries for the Preparation of ATRC γ-Lactams can be Acidolytically Removed

article published in 2014

Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3

scientific article published on 27 August 2018

Assessment of Exchange-Correlation Functionals in Reproducing the Structure and Optical Gap of Organic-Protected Gold Nanoclusters

Assessment of the basis set effect on the structural and electronic properties of organic-protected gold nanoclusters

article published in 2016

Bivalent Ligands for the Serotonin 5-HT3 Receptor.

scientific article published on 9 May 2011

Calcium environment in silicate and aluminosilicate glasses probed by 43Ca MQMAS NMR experiments and MD-GIPAW calculations

scientific article published on 13 April 2015

Competitive Binding of Proteins to Gold Nanoparticles Disclosed by Molecular Dynamics Simulations

Computational Insight into the Effect of Natural Compounds on the Destabilization of Preformed Amyloid-β(1-40) Fibrils

Computational Insight into the Effect of Natural Compounds on the Destabilization of Preformed Amyloid-β(1⁻40) Fibrils

Computational Insight into the Interaction of Cytochrome C with Wet and PVP-Coated Ag Surfaces

scientific article published on 29 September 2017

Computational Insights into ADAMTS4, ADAMTS5 and MMP13 Inhibitor Selectivity

scientific article published on 27 June 2012

Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective

Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study

scientific article published in December 2014

Computational analysis of ligand recognition sites of homo- and heteropentameric 5-HT3 receptors

scientific article published on 27 July 2010

Computational approaches to structural and functional analysis of plastocyanin and other blue copper proteins.

scientific article published on May 2004

Computational insight into anti-mutagenic properties of CYP1A flavonoid ligands

scientific article published in July 2005

Computational interpretation of 23 Na MQMAS NMR spectra: A comprehensive investigation of the Na environment in silicate glasses

Computational simulations of solid state NMR spectra: a new era in structure determination of oxide glasses

scholarly article in RSC Advances, vol. 3 no. 27, 2013

Computational simulations of stem-cell factor/c-Kit receptor interaction

scientific article published on 01 September 1996

Computer modeling of size and shape descriptors of alpha 1-adrenergic receptor antagonists and quantitative structure-affinity/selectivity relationships

scientific article

Control of metalloprotein reduction potential: the role of electrostatic and solvation effects probed on plastocyanin mutants.

scientific article

Correction to "Evidence of Catalase Mimetic Activity in Ce3+/Ce4+ Doped Bioactive Glasses".

scientific article

Crystal and molecular structure of bis(2-amino-5-methyl-1,3,4-thiadiazole-N 3)dibromomercury(II). A spectroscopic study and INDO calculations

Crystallization Kinetics of Bioactive Glasses in the ZnO−Na2O−CaO−SiO2System

scientific article published on 04 August 2007

DARPin_9-29-Targeted Mini Gold Nanorods Specifically Eliminate HER2-Overexpressing Cancer Cells

DFT and TD-DFT Assessment of the Structural and Optoelectronic Properties of an Organic–Ag14 Nanocluster

scientific article published on 03 October 2014

Dendrimeric tetravalent ligands for the serotonin-gated ion channel

scientific article published on 23 June 2014

Design, synthesis, structural studies, biological evaluation, and computational simulations of novel potent AT(1) angiotensin II receptor antagonists based on the 4-phenylquinoline structure

scientific article published in May 2004

Development of an IL-6 antagonist peptide that induces apoptosis in 7TD1 cells.

scientific article published on August 2003

Disclosing the Interaction of Gold Nanoparticles with Aβ(1-40) Monomers through Replica Exchange Molecular Dynamics Simulations

scientific article published on 22 December 2020

Elucidation of the Structural Role of Fluorine in Potentially Bioactive Glasses by Experimental and Computational Investigation

scientific article published on 11 September 2008

Evidence of Catalase Mimetic Activity in Ce3+/Ce4+ Doped Bioactive Glasses

scientific article published on 03 March 2015

Exploring a potential palonosetron allosteric binding site in the 5-HT(3) receptor

scientific article published on 20 September 2013

Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization

scientific article published on 11 August 2010

First-principles simulations of the 27Al and 17O solid-state NMR spectra of the CaAl2Si3O10 glass

Fluorine environment in bioactive glasses: ab initio molecular dynamics simulations

scientific article published on 15 February 2011

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

scientific article published in May 2005

Influence of Silver Doping on the Photoluminescence of Protected AgnAu25–n Nanoclusters: A Time-Dependent Density Functional Theory Investigation

Insights into MAPK p 38 α DFG flip mechanism by accelerated molecular dynamics

scientific article published on 29 July 2010

Insights into the Effect of Curcumin and (-)-Epigallocatechin-3-Gallate on the Aggregation of Aβ(1-40) Monomers by Means of Molecular Dynamics

scientific article published on 30 July 2020

Local versus Average Structure in LaSrAl3O7: A NMR and DFT Investigation

Mapping and fitting the peripheral benzodiazepine receptor binding site by carboxamide derivatives. Comparison of different approaches to quantitative ligand-receptor interaction modeling

scientific article published in April 2001

Mapping the peripheral benzodiazepine receptor binding site by conformationally restrained derivatives of 1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)-3- isoquinolinecarboxamide (PK11195).

scientific article published in August 1997

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach

scientific article published on 5 January 2016

Modeling the Binding Affinity of p38α MAP Kinase Inhibitors by Partial Least Squares Regression

scientific article published on 28 June 2012

Modelling the metabolic action of human and rat CYP1A2 and its relationship with the carcinogenicity of heterocyclic amines

Molecular dynamics simulations of m3-muscarinic receptor activation and QSAR analysis

scientific article published on 01 November 1995

Molecular interactions between human cytochrome P450 1A2 and flavone derivatives.

scientific article published in July 2006

Molecular mechanics and quantum chemical qsar analysis in carbonic anhydrase-heterocyclic sulfonamide interactions

scientific article published in June 1992

Multinuclear NMR of CaSiO(3) glass: simulation from first-principles

scientific article published on 12 April 2010

Multiscale Molecular Dynamics Simulation of Multiple Protein Adsorption on Gold Nanoparticles

scientific article published on 19 July 2019

New Insights into the Atomic Structure of 45S5 Bioglass by Means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations

Novel potent 5-HT(3) receptor ligands based on the pyrrolidone structure. Effects of the quaternization of the basic nitrogen on the interaction with 5-HT(3) receptor

scientific article

Novel potent 5-HT(3) receptor ligands based on the pyrrolidone structure: synthesis, biological evaluation, and computational rationalization of the ligand-receptor interaction modalities

scientific article published in March 2002

Novel potent and selective central 5-HT3 receptor ligands provided with different intrinsic efficacy. 1. Mapping the central 5-HT3 receptor binding site by arylpiperazine derivatives.

scientific article

Novel route to chaetomellic acid A and analogues: serendipitous discovery of a more competent FTase inhibitor

scientific article published on 29 October 2012

On the ability of periodic dispersion-corrected DFT calculations to predict molecular crystal polymorphism in para-diiodobenzene

On the opto-electronic properties of phosphine and thiolate-protected undecagold nanoclusters.

scientific article published in September 2014

Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme

Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation

article

Probing silicon and aluminium chemical environments in silicate and aluminosilicate glasses by solid state NMR spectroscopy and accurate first-principles calculations

scholarly article

Progress towards the identification of new aggrecanase inhibitors

scientific article published on January 2009

Properties of zinc releasing surfaces for clinical applications.

scientific article

Quantitative Structure−Property Relationships of Potentially Bioactive Fluoro Phospho-silicate Glasses

scientific article published on 01 July 2009

Relevance of theoretical molecular descriptors in quantitative structure–activity relationship analysis of α1-adrenergic receptor antagonists

scientific article published on 01 November 1999

Site-Selective Surface-Enhanced Raman Detection of Proteins

scientific article

Study of the Structural Role of Gallium and Aluminum in 45S5 Bioactive Glasses by Molecular Dynamics Simulations

scientific article published on 04 April 2013

Synthesis and structure-activity relationship studies in serotonin 5-HT4 receptor ligands based on a benzo[de][2,6]naphthridine scaffold.

scientific article

Synthesis, Characterization, and Selective Delivery of DARPin-Gold Nanoparticle Conjugates to Cancer Cells

scientific article published on 14 August 2017

Synthesis, Pharmacological Evaluation, and Structure−Activity Relationship and Quantitative Structure−Activity Relationship Studies on Novel Derivatives of 2,4-Diamino-6,7-dimethoxyquinazoline α1-Adrenoceptor Antagonists

scientific article published on 01 February 1999

Synthesis, biological evaluation, and quantitative receptor docking simulations of 2-[(acylamino)ethyl]-1,4-benzodiazepines as novel tifluadom-like ligands with high affinity and selectivity for kappa-opioid receptors

scientific article

Synthesis, biological evaluation, and receptor docking simulations of 2-[(acylamino)ethyl]-1,4-benzodiazepines as kappa-opioid receptor agonists endowed with antinociceptive and antiamnesic activity

scientific article

The effect of composition on structural, thermal, redox and bioactive properties of Ce-containing glasses

article

The extracellular subunit interface of the 5-HT3 receptors: a computational alanine scanning mutagenesis study

scientific article published on 12 June 2012

The structure of fluoride-containing bioactive glasses: new insights from first-principles calculations and solid state NMR spectroscopy

Theoretical descriptors for the quantitative rationalisation of plastocyanin mutant functional propertiess

scientific article published on 01 July 2002

Theoretical descriptors in quantitative structure-affinity and selectivity relationship study of potent N4-substituted arylpiperazine 5-HT1A receptor antagonists

scientific article published in May 1998

Theoretical investigation of IL-6 multiprotein receptor assembly

scientific article published on 01 December 1997

Theoretical investigation of substrate specificity for cytochromes P450 IA2, P450 IID6 and P450 IIIA4

scientific article published on 01 January 2000

Theoretical quantitative structure-activity relationships of flavone ligands interacting with cytochrome P450 1A1 and 1A2 isozymes

scientific article published in July 2005

Theoretical quantitative structure—activity relationship analysis on three dimensional models of ligand—m1 muscarinic receptor complexes

scientific article published on 01 March 1994

Unambiguous Description of the Oxygen Environment in Multicomponent Aluminosilicate Glasses from 17O Solid State NMR Computational Spectroscopy

Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory

Unraveling the polymorphism of [(p-cymene)Ru(κN-INA)Cl₂] through dispersion-corrected DFT and NMR GIPAW calculations

scientific article published on 14 July 2014

α1-Adrenoceptor subtype selectivity: Molecular modelling and theoretical quantitative structure—affinity relationships

scientific article published on 01 May 1997

List of works by Maria Cristina Menziani

A Computational Tool for the Prediction of Crystalline Phases Obtained from Controlled Crystallization of Glasses

A DFT Approach to the Surface-Enhanced Raman Scattering of 4-Cyanopyridine Adsorbed on Silver Nanoparticles

A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses

A closer look into the ubiquitin corona on gold nanoparticles by computational studies

A computational model of the 5-HT 3 receptor extracellular domain: search for ligand binding sites

A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants.

A first step towards the understanding of the 5-HT3 receptor subunit heterogeneity from a computational point of view

Ab InitioModeling and Molecular Dynamics Simulation of the α1b-Adrenergic Receptor Activation

Accurate First-Principle Prediction of (29)Si and (17)O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite

An atomic-level look at the structure-property relationship of cerium-doped glasses using classical molecular dynamics

Approaching the 5-HT₃ receptor heterogeneity by computational studies of the transmembrane and intracellular domains

Arylsulfonyl Groups: The Best Cyclization Auxiliaries for the Preparation of ATRC γ-Lactams can be Acidolytically Removed

Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3

Assessment of Exchange-Correlation Functionals in Reproducing the Structure and Optical Gap of Organic-Protected Gold Nanoclusters

Assessment of the basis set effect on the structural and electronic properties of organic-protected gold nanoclusters

Bivalent Ligands for the Serotonin 5-HT3 Receptor.

Calcium environment in silicate and aluminosilicate glasses probed by 43Ca MQMAS NMR experiments and MD-GIPAW calculations

Competitive Binding of Proteins to Gold Nanoparticles Disclosed by Molecular Dynamics Simulations

Computational Insight into the Effect of Natural Compounds on the Destabilization of Preformed Amyloid-β(1-40) Fibrils

Computational Insight into the Effect of Natural Compounds on the Destabilization of Preformed Amyloid-β(1⁻40) Fibrils

Computational Insight into the Interaction of Cytochrome C with Wet and PVP-Coated Ag Surfaces

Computational Insights into ADAMTS4, ADAMTS5 and MMP13 Inhibitor Selectivity

Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective

Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study

Computational analysis of ligand recognition sites of homo- and heteropentameric 5-HT3 receptors

Computational approaches to structural and functional analysis of plastocyanin and other blue copper proteins.

Computational insight into anti-mutagenic properties of CYP1A flavonoid ligands

Computational interpretation of 23 Na MQMAS NMR spectra: A comprehensive investigation of the Na environment in silicate glasses

Computational simulations of solid state NMR spectra: a new era in structure determination of oxide glasses

Computational simulations of stem-cell factor/c-Kit receptor interaction

Computer modeling of size and shape descriptors of alpha 1-adrenergic receptor antagonists and quantitative structure-affinity/selectivity relationships

Control of metalloprotein reduction potential: the role of electrostatic and solvation effects probed on plastocyanin mutants.

Correction to "Evidence of Catalase Mimetic Activity in Ce3+/Ce4+ Doped Bioactive Glasses".

Crystal and molecular structure of bis(2-amino-5-methyl-1,3,4-thiadiazole-N 3)dibromomercury(II). A spectroscopic study and INDO calculations

Crystallization Kinetics of Bioactive Glasses in the ZnO−Na2O−CaO−SiO2System

DARPin_9-29-Targeted Mini Gold Nanorods Specifically Eliminate HER2-Overexpressing Cancer Cells

DFT and TD-DFT Assessment of the Structural and Optoelectronic Properties of an Organic–Ag14 Nanocluster

Dendrimeric tetravalent ligands for the serotonin-gated ion channel

Design, synthesis, structural studies, biological evaluation, and computational simulations of novel potent AT(1) angiotensin II receptor antagonists based on the 4-phenylquinoline structure

Development of an IL-6 antagonist peptide that induces apoptosis in 7TD1 cells.

Disclosing the Interaction of Gold Nanoparticles with Aβ(1-40) Monomers through Replica Exchange Molecular Dynamics Simulations

Elucidation of the Structural Role of Fluorine in Potentially Bioactive Glasses by Experimental and Computational Investigation

Evidence of Catalase Mimetic Activity in Ce3+/Ce4+ Doped Bioactive Glasses

Exploring a potential palonosetron allosteric binding site in the 5-HT(3) receptor

Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization

First-principles simulations of the 27Al and 17O solid-state NMR spectra of the CaAl2Si3O10 glass

Fluorine environment in bioactive glasses: ab initio molecular dynamics simulations

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

Influence of Silver Doping on the Photoluminescence of Protected AgnAu25–n Nanoclusters: A Time-Dependent Density Functional Theory Investigation

Insights into MAPK p 38 α DFG flip mechanism by accelerated molecular dynamics

Insights into the Effect of Curcumin and (-)-Epigallocatechin-3-Gallate on the Aggregation of Aβ(1-40) Monomers by Means of Molecular Dynamics

Local versus Average Structure in LaSrAl3O7: A NMR and DFT Investigation

Mapping and fitting the peripheral benzodiazepine receptor binding site by carboxamide derivatives. Comparison of different approaches to quantitative ligand-receptor interaction modeling

Mapping the peripheral benzodiazepine receptor binding site by conformationally restrained derivatives of 1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)-3- isoquinolinecarboxamide (PK11195).

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach

Modeling the Binding Affinity of p38α MAP Kinase Inhibitors by Partial Least Squares Regression

Modelling the metabolic action of human and rat CYP1A2 and its relationship with the carcinogenicity of heterocyclic amines

Molecular dynamics simulations of m3-muscarinic receptor activation and QSAR analysis

Molecular interactions between human cytochrome P450 1A2 and flavone derivatives.

Molecular mechanics and quantum chemical qsar analysis in carbonic anhydrase-heterocyclic sulfonamide interactions

Multinuclear NMR of CaSiO(3) glass: simulation from first-principles

Multiscale Molecular Dynamics Simulation of Multiple Protein Adsorption on Gold Nanoparticles

New Insights into the Atomic Structure of 45S5 Bioglass by Means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations

Novel potent 5-HT(3) receptor ligands based on the pyrrolidone structure. Effects of the quaternization of the basic nitrogen on the interaction with 5-HT(3) receptor

Novel potent 5-HT(3) receptor ligands based on the pyrrolidone structure: synthesis, biological evaluation, and computational rationalization of the ligand-receptor interaction modalities

Novel potent and selective central 5-HT3 receptor ligands provided with different intrinsic efficacy. 1. Mapping the central 5-HT3 receptor binding site by arylpiperazine derivatives.

Novel route to chaetomellic acid A and analogues: serendipitous discovery of a more competent FTase inhibitor

On the ability of periodic dispersion-corrected DFT calculations to predict molecular crystal polymorphism in para-diiodobenzene

On the opto-electronic properties of phosphine and thiolate-protected undecagold nanoclusters.

Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme

Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation

Probing silicon and aluminium chemical environments in silicate and aluminosilicate glasses by solid state NMR spectroscopy and accurate first-principles calculations

Progress towards the identification of new aggrecanase inhibitors

Properties of zinc releasing surfaces for clinical applications.

Quantitative Structure−Property Relationships of Potentially Bioactive Fluoro Phospho-silicate Glasses

Relevance of theoretical molecular descriptors in quantitative structure–activity relationship analysis of α1-adrenergic receptor antagonists

Site-Selective Surface-Enhanced Raman Detection of Proteins

Study of the Structural Role of Gallium and Aluminum in 45S5 Bioactive Glasses by Molecular Dynamics Simulations

Synthesis and structure-activity relationship studies in serotonin 5-HT4 receptor ligands based on a benzo[de][2,6]naphthridine scaffold.