List of works - Jacopo Sgrignani

A Candidate Ion-Retaining State in the Inward-Facing Conformation of Sodium/Galactose Symporter: Clues from Atomistic Simulations.

scientific article published on 16 January 2013

Computational approaches elucidate the allosteric mechanism of human aromatase inhibition: a novel possible route to Small-molecule regulation of CYP450s activities?

scientific article published on 15 September 2014

Computationally Driven Structure Optimization, Synthesis, and Biological Evaluation of Imidazole-Based Proprotein Convertase Subtilisin/Kexin 9 (PCSK9) Inhibitors

scientific article published on 01 July 2019

Covalent docking of selected boron-based serine beta-lactamase inhibitors

scientific article published on 13 February 2015

First-principles modeling of biological systems and structure-based drug-design

scientific article published on March 2013

Functionalized Fe-Filled Multiwalled Carbon Nanotubes as Multifunctional Scaffolds for Magnetization of Cancer Cells

How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs

scientific article published on 10 April 2020

Inactivation of TEM-1 by Avibactam (NXL-104): Insights from Quantum Mechanics/Molecular Mechanics Metadynamics Simulations

scientific article published on 30 July 2014

Influence of the membrane lipophilic environment on the structure and on the substrate access/egress routes of the human aromatase enzyme. A computational study

scientific article published on 06 June 2012

Inhibition of PCSK9D374Y/LDLR Protein–Protein Interaction by Computationally Designed T9 Lupin Peptide

scientific article published on 03 December 2018

Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations.

scientific article published in November 2009

Molecular Determinants for Unphosphorylated STAT3 Dimerization Determined by Integrative Modeling.

scientific article published on 18 August 2015

Molecular Dynamics of Biomolecules through Direct Analysis of Dipolar Couplings

scientific article

Nuclear magnetic resonance signal chemical shifts and molecular simulations: a multidisciplinary approach to modeling copper protein structures.

scientific article

On the active site of mononuclear B1 metallo β-lactamases: a computational study

scientific article published on 25 April 2012

Rational design of allosteric modulators of the aromatase enzyme: An unprecedented therapeutic strategy to fight breast cancer

scientific article published on 13 February 2019

Single or Multiple Access Channels to the CYP450s Active Site? An Answer from Free Energy Simulations of the Human Aromatase Enzyme

scientific article published on 19 April 2017

Structural Biology of STAT3 and Its Implications for Anticancer Therapies Development.

scientific article published on 28 May 2018

Structural Role of Uracil DNA Glycosylase for the Recognition of Uracil in DNA Duplexes. Clues from Atomistic Simulations

scientific article published on 11 June 2013

Structural and dynamic properties of monoclonal antibodies immobilized on CNTs: a computational study

scientific article published on 24 July 2013

Structural investigation of the 7-chloro-3-hydroxy-1H-quinazoline-2,4-dione scaffold to obtain AMPA and kainate receptor selective antagonists. Synthesis, pharmacological, and molecular modeling studies

scientific article published in October 2006

Synthesis and biological evaluation of novel 9-heteroaryl substituted 7-chloro-4,5-dihydro-4-oxo-1,2,4-triazolo[1,5-a]quinoxaline-2-carboxylates (TQX) as (R,S)-2-amino-3-(3-hydroxy-5-methylisoxazol-4-yl)propionic acid (AMPA) receptor antagonists.

scientific article

The structural role of Mg2+ ions in a class I RNA polymerase ribozyme: a molecular simulation study

scientific article published on 10 February 2012

Theoretical studies of homogeneous catalysts mimicking nitrogenase

scientific article published on 10 January 2011

Tuning the activity of Zn(II) complexes in DNA cleavage: clues for design of new efficient metallo-hydrolases

scientific article published on 10 May 2008

List of works by Jacopo Sgrignani

A Candidate Ion-Retaining State in the Inward-Facing Conformation of Sodium/Galactose Symporter: Clues from Atomistic Simulations.

Computational approaches elucidate the allosteric mechanism of human aromatase inhibition: a novel possible route to Small-molecule regulation of CYP450s activities?

Computationally Driven Structure Optimization, Synthesis, and Biological Evaluation of Imidazole-Based Proprotein Convertase Subtilisin/Kexin 9 (PCSK9) Inhibitors

Covalent docking of selected boron-based serine beta-lactamase inhibitors

First-principles modeling of biological systems and structure-based drug-design

Functionalized Fe-Filled Multiwalled Carbon Nanotubes as Multifunctional Scaffolds for Magnetization of Cancer Cells

How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs

Inactivation of TEM-1 by Avibactam (NXL-104): Insights from Quantum Mechanics/Molecular Mechanics Metadynamics Simulations

Influence of the membrane lipophilic environment on the structure and on the substrate access/egress routes of the human aromatase enzyme. A computational study

Inhibition of PCSK9D374Y/LDLR Protein–Protein Interaction by Computationally Designed T9 Lupin Peptide

Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations.

Molecular Determinants for Unphosphorylated STAT3 Dimerization Determined by Integrative Modeling.

Molecular Dynamics of Biomolecules through Direct Analysis of Dipolar Couplings

Nuclear magnetic resonance signal chemical shifts and molecular simulations: a multidisciplinary approach to modeling copper protein structures.

On the active site of mononuclear B1 metallo β-lactamases: a computational study

Rational design of allosteric modulators of the aromatase enzyme: An unprecedented therapeutic strategy to fight breast cancer

Single or Multiple Access Channels to the CYP450s Active Site? An Answer from Free Energy Simulations of the Human Aromatase Enzyme

Structural Biology of STAT3 and Its Implications for Anticancer Therapies Development.

Structural Role of Uracil DNA Glycosylase for the Recognition of Uracil in DNA Duplexes. Clues from Atomistic Simulations

Structural and dynamic properties of monoclonal antibodies immobilized on CNTs: a computational study

Structural investigation of the 7-chloro-3-hydroxy-1H-quinazoline-2,4-dione scaffold to obtain AMPA and kainate receptor selective antagonists. Synthesis, pharmacological, and molecular modeling studies

Synthesis and biological evaluation of novel 9-heteroaryl substituted 7-chloro-4,5-dihydro-4-oxo-1,2,4-triazolo[1,5-a]quinoxaline-2-carboxylates (TQX) as (R,S)-2-amino-3-(3-hydroxy-5-methylisoxazol-4-yl)propionic acid (AMPA) receptor antagonists.

The structural role of Mg2+ ions in a class I RNA polymerase ribozyme: a molecular simulation study

Theoretical studies of homogeneous catalysts mimicking nitrogenase

Tuning the activity of Zn(II) complexes in DNA cleavage: clues for design of new efficient metallo-hydrolases