List of works - Maurizio Sironi

4-(1,2-diarylbut-1-en-1-yl)isobutyranilide derivatives as inhibitors of topoisomerase II.

scientific article

A Hylleraas functional based perturbative technique to relax the extremely localized molecular orbital wavefunction

scientific article published on August 2008

A Simple Mechanism Underlying the Effect of Protecting Osmolytes on Protein Folding.

scientific article published on 6 October 2011

A density functional study of the aluminium dimer

A molecular dynamics study of an endostatin-derived peptide with antiangiogenic activity and of its mutants

A molecular dynamics study of human endostatin and its synthetic fragments with antiangiogenic properties

scientific article published on 25 May 2006

A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital?valence bond method

A novel extremely localized molecular orbitals based technique for the one-electron density matrix computation

Accurate description of nitrogenous base flexibility in classical molecular dynamics simulations of nucleotides bound to proteins.

scientific article published on 18 May 2007

Atomic level description of the protecting effect of osmolytes against thermal denaturation of proteins

Boehmeriasin A as new lead compound for the inhibition of topoisomerases and SIRT2.

scientific article published on 20 January 2015

Camptothecin-7-yl-methanthiole: semisynthesis and biological evaluation

scientific article

Computational investigation of the nucleophilic reaction between methylthiolate and 4-bromo-3-methylamino-isothiazole 1,1-dioxide

Computer aided design of FtsZ targeting oligopeptides

article

DENPOL: A new program to determine electron densities of polypeptides using extremely localized molecular orbitals

Determination of extremely localized molecular orbitals and their application to quantum mechanics/molecular mechanics methods and to the study of intramolecular hydrogen bonding

scholarly article by Arianna Fornili et al published August 2003 in Computational and Theoretical Chemistry

Determination of extremely localized molecular orbitals in the framework of density functional theory

Effects of hydrated Mg++ interacting with the guanine site in cytosine–guanine nucleic acid–base pair: an ab initio Hartree–Fock study in the absence of basis set superposition error

Electrophysiological and metabolic effects of CHF5074 in the hippocampus: Protection against in vitro ischemia

scientific article published on 12 March 2014

Evidence for a nucleophilic anti-attack on the cleaved C(2)–oxygen bond in Cl2AlH-catalyzed ring-opening of 2-substituted 1,3-dioxolanes

Expansion of the spin-coupled wavefunction in Slater determinants

Extremely localized molecular orbitals: theory and applications

Frozen core orbitals as an alternative to specific frontier bond potential in hybrid Quantum Mechanics/Molecular Mechanics methods

scholarly article by Arianna Fornili et al published August 2006 in Chemical Physics Letters

Halogen bonding in ligand-receptor systems in the framework of classical force fields

scientific article published on 30 September 2011

Halogen bonds with benzene: an assessment of DFT functionals.

scientific article published on 13 December 2013

Halogen-Bonding Interactions with π Systems: CCSD(T), MP2, and DFT Calculations

scientific article published on 21 November 2012

Hartree–Fock limit properties of the water dimer in absence of BSSE

In silico design of tubulin-targeted antimitotic peptides

scientific article published on 23 October 2009

In silico study of VP35 inhibitors: from computational alanine scanning to essential dynamics

scientific article

Metadynamics Study of a β-Hairpin Stability in Mixed Solvents

scientific article published in 2011

Modeling enzymatic processes: A molecular simulation analysis of the origins of regioselectivity

Modelling the effect of osmolytes on peptide mechanical unfolding

Molecular Similarity Perception Based on Machine-Learning Models

scientific article published in 2022

Molecular dynamics simulation of aqueous solutions of glycine betaine

article

Molecular dynamics simulation of aqueous solutions of trimethylamine-N-oxide and tert-butyl alcohol

article

Molecular insights into the stabilization of protein–protein interactions with small molecule: The FKBP12–rapamycin–FRB case study

article published in 2013

Molecular modeling of the inhibition of protein–protein interactions with small molecules: The IL2–IL2Rα case

New ab initio VB interaction potential for molecular dynamics simulation of liquid water

article

On the suitability of strictly localized orbitals for hybrid QM/MM calculations

scientific article published in March 2006

Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals

scientific article published on 01 June 2005

Quinazolinecarboline alkaloid evodiamine as scaffold for targeting topoisomerase I and sirtuins

scientific article published on 19 September 2013

Regio- and diastereoselectivity in TiCl4-promoted reduction of 2-aryl-substituted cis-4-methyl-5-trifluoromethyl-1,3-dioxolanes

Simulating Multiple Substrate-Binding Events by γ-Glutamyltransferase Using Accelerated Molecular Dynamics

scientific article published on 28 October 2020

Solvent effect on halogen bonding: the case of the I⋯O interaction

scientific article published on 8 August 2012

Spin correlation function of benzene and naphthalene from spin-coupled wave functions

Spin-coupled VB study of the di-cations of methane, ammonia and water

Studies on umami taste. Synthesis of new guanosine 5'-phosphate derivatives and their synergistic effect with monosodium glutamate

scientific article published on 9 January 2008

Synthesis of Pironetin-Dumetorine Hybrids as Tubulin Binders

article published in 2016

Synthesis, crystal structure and biological activity of 2-hydroxyethylammonium salt of p-aminobenzoic acid

scientific article

The Ab initio spin-coupled description of the process HCN→CH+N

The Extraordinary Electronic Structure of N2S2

scientific article published in 1996

The electronic structure of CH2 and the cycloaddition reaction of methylene with ethene

The modern valence bond description of naphthalene

The nature of the carbon-carbon bond in the C2 and C2H2 molecules

The nature of the platinum–phosphine bond. An ab initio Hartree–Fock and density functional study

The spin-coupled description of lithium clusters

article published in 1992

The transferability of extremely localized molecular orbitals

The unusual coordination of carbon atoms in bicyclic l,6-methano[10]annulene: a modern valence bond study

Unusual properties of aqueous solutions of l-proline: A molecular dynamics study

article

Vinblastine perturbation of tubulin protofilament structure: a computational insight

scientific article published on 26 October 2010

Water interaction with glycine betaine: A hybrid QM/MM molecular dynamics simulation

article

X-ray constrained spin-coupled technique: theoretical details and further assessment of the method

scientific article published on 24 September 2019

List of works by Maurizio Sironi

4-(1,2-diarylbut-1-en-1-yl)isobutyranilide derivatives as inhibitors of topoisomerase II.

A Hylleraas functional based perturbative technique to relax the extremely localized molecular orbital wavefunction

A Simple Mechanism Underlying the Effect of Protecting Osmolytes on Protein Folding.

A density functional study of the aluminium dimer

A molecular dynamics study of an endostatin-derived peptide with antiangiogenic activity and of its mutants

A molecular dynamics study of human endostatin and its synthetic fragments with antiangiogenic properties

A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital?valence bond method

A novel extremely localized molecular orbitals based technique for the one-electron density matrix computation

Accurate description of nitrogenous base flexibility in classical molecular dynamics simulations of nucleotides bound to proteins.

Atomic level description of the protecting effect of osmolytes against thermal denaturation of proteins

Boehmeriasin A as new lead compound for the inhibition of topoisomerases and SIRT2.

Camptothecin-7-yl-methanthiole: semisynthesis and biological evaluation

Computational investigation of the nucleophilic reaction between methylthiolate and 4-bromo-3-methylamino-isothiazole 1,1-dioxide

Computer aided design of FtsZ targeting oligopeptides

DENPOL: A new program to determine electron densities of polypeptides using extremely localized molecular orbitals

Determination of extremely localized molecular orbitals and their application to quantum mechanics/molecular mechanics methods and to the study of intramolecular hydrogen bonding

Determination of extremely localized molecular orbitals in the framework of density functional theory

Effects of hydrated Mg++ interacting with the guanine site in cytosine–guanine nucleic acid–base pair: an ab initio Hartree–Fock study in the absence of basis set superposition error

Electrophysiological and metabolic effects of CHF5074 in the hippocampus: Protection against in vitro ischemia

Evidence for a nucleophilic anti-attack on the cleaved C(2)–oxygen bond in Cl2AlH-catalyzed ring-opening of 2-substituted 1,3-dioxolanes

Expansion of the spin-coupled wavefunction in Slater determinants

Extremely localized molecular orbitals: theory and applications

Frozen core orbitals as an alternative to specific frontier bond potential in hybrid Quantum Mechanics/Molecular Mechanics methods

Halogen bonding in ligand-receptor systems in the framework of classical force fields

Halogen bonds with benzene: an assessment of DFT functionals.

Halogen-Bonding Interactions with π Systems: CCSD(T), MP2, and DFT Calculations

Hartree–Fock limit properties of the water dimer in absence of BSSE

In silico design of tubulin-targeted antimitotic peptides

In silico study of VP35 inhibitors: from computational alanine scanning to essential dynamics

Metadynamics Study of a β-Hairpin Stability in Mixed Solvents

Modeling enzymatic processes: A molecular simulation analysis of the origins of regioselectivity

Modelling the effect of osmolytes on peptide mechanical unfolding

Molecular Similarity Perception Based on Machine-Learning Models

Molecular dynamics simulation of aqueous solutions of glycine betaine

Molecular dynamics simulation of aqueous solutions of trimethylamine-N-oxide and tert-butyl alcohol

Molecular insights into the stabilization of protein–protein interactions with small molecule: The FKBP12–rapamycin–FRB case study

Molecular modeling of the inhibition of protein–protein interactions with small molecules: The IL2–IL2Rα case

New ab initio VB interaction potential for molecular dynamics simulation of liquid water

On the suitability of strictly localized orbitals for hybrid QM/MM calculations

Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals

Quinazolinecarboline alkaloid evodiamine as scaffold for targeting topoisomerase I and sirtuins

Regio- and diastereoselectivity in TiCl4-promoted reduction of 2-aryl-substituted cis-4-methyl-5-trifluoromethyl-1,3-dioxolanes

Simulating Multiple Substrate-Binding Events by γ-Glutamyltransferase Using Accelerated Molecular Dynamics

Solvent effect on halogen bonding: the case of the I⋯O interaction

Spin correlation function of benzene and naphthalene from spin-coupled wave functions

Spin-coupled VB study of the di-cations of methane, ammonia and water

Studies on umami taste. Synthesis of new guanosine 5'-phosphate derivatives and their synergistic effect with monosodium glutamate

Synthesis of Pironetin-Dumetorine Hybrids as Tubulin Binders

Synthesis, crystal structure and biological activity of 2-hydroxyethylammonium salt of p-aminobenzoic acid

The Ab initio spin-coupled description of the process HCN→CH+N

The Extraordinary Electronic Structure of N2S2

The electronic structure of CH2 and the cycloaddition reaction of methylene with ethene

The modern valence bond description of naphthalene

The nature of the carbon-carbon bond in the C2 and C2H2 molecules

The nature of the platinum–phosphine bond. An ab initio Hartree–Fock and density functional study

The spin-coupled description of lithium clusters

The transferability of extremely localized molecular orbitals

The unusual coordination of carbon atoms in bicyclic l,6-methano[10]annulene: a modern valence bond study

Unusual properties of aqueous solutions of l-proline: A molecular dynamics study

Vinblastine perturbation of tubulin protofilament structure: a computational insight

Water interaction with glycine betaine: A hybrid QM/MM molecular dynamics simulation

X-ray constrained spin-coupled technique: theoretical details and further assessment of the method