List of works - Mattia Sturlese

1H, 13C and 15N resonance assignment of the cytosolic dithiol glutaredoxin 1 from the pathogen Trypanosoma brucei

scientific article published on 19 September 2015

1H, 13C and 15N resonance assignment of the mature form of monothiol glutaredoxin 1 from the pathogen Trypanosoma brucei

scientific article published on 16 May 2014

A Deep-Learning Approach toward Rational Molecular Docking Protocol Selection

scientific article published on 27 May 2020

A molecular dynamics strategy for CSαβ peptides disulfide-assisted model refinement

scientific article

AquaMMapS: an alternative tool to monitor the role of water molecules during protein-ligand association.

scientific article published on 29 November 2017

Can We Still Trust Docking Results? An Extension of the Applicability of DockBench on PDBbind Database

scientific article published on 20 July 2019

Combining self- and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2.

scientific article published on 24 August 2017

Comparing Fragment Binding PosesPrediction Using HSP90 as a Key Study: When Bound Water Makes the Difference

scientific article published on 12 October 2020

Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations

scientific article published on 28 March 2016

Deciphering the Molecular Recognition Mechanism of Multidrug Resistance Staphylococcus aureus NorA Efflux Pump Using a Supervised Molecular Dynamics Approach

scientific article published on 19 August 2019

Design, conformational studies and analysis of structure-function relationships of PTH (1-11) analogues: the essential role of Val in position 2.

scientific article published on 15 September 2011

DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015.

scientific article published on 16 September 2016

DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations.

scientific article published on 29 May 2015

Dopamine-derived quinones affect the structure of the redox sensor DJ-1 through modifications at Cys-106 and Cys-53

scientific article

Evaluating the effects of fluorine on biological properties and metabolic stability of some antitubulin 3-substituted 7-phenyl-pyrroloquinolinones

scientific article published on 03 June 2019

Exploring Protein-Peptide Recognition Pathways Using a Supervised Molecular Dynamics Approach

scientific article published on 10 March 2017

FRET-Protease-Coupled Peptidyl-Prolyl cis-trans Isomerase Assay

HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR

scientific article published on 01 December 2021

Identification of a novel Mcl-1 protein binding motif

scientific article

In Silico 3D Modeling of Binding Activities

scientific article published in January 2016

Iron–Sulfur Cluster Binding by Mitochondrial Monothiol Glutaredoxin-1 of Trypanosoma brucei : Molecular Basis of Iron–Sulfur Cluster Coordination and Relevance for Parasite Infectivity

scientific article

MMsINC: a large-scale chemoinformatics database

scientific article published on 17 October 2008

MMsINC®: A New Public Large-Scale Chemoinformatics Database System

Molecular architecture and the structural basis for anion interaction in prestin and SLC26 transporters

scientific article

NMR-Assisted Molecular Docking Methodologies

scientific article

New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova

scientific article

Polyamine-Based Thiols in Trypanosomatids: Evolution, Protein Structural Adaptations, and Biological Functions.

scientific article

Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A2A Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) Simulations

scientific article published on 29 July 2019

SAR and QSAR study on 2-aminothiazole derivatives, modulators of transcriptional repression in Huntington's disease

scientific article

Side chain cyclization based on serine residues: synthesis, structure, and activity of a novel cyclic analogue of the parathyroid hormone fragment 1-11.

scientific article published on 28 October 2010

Sulfonamido-derivatives of unsubstituted carbazoles as BACE1 inhibitors

scientific article

Synthesis and preliminary structure-activity relationship study of 2-aryl-2H-pyrazolo[4,3-c]quinolin-3-ones as potential checkpoint kinase 1 (Chk1) inhibitors

scientific article published in December 2017

Synthesis and structural studies of new analogues of PTH(1–11) containing Cα-tetra-substituted amino acids in position 8

Synthesis, biological evaluation and molecular modeling studies of phthalazin-1(2H)-one derivatives as novel cholinesterase inhibitors

scholarly article in RSC Advances, vol. 6 no. 52, 2016

Synthesis, structure-activity relationships and biological evaluation of 7-phenyl-pyrroloquinolinone 3-amide derivatives as potent antimitotic agents.

scientific article

Targeting tubulin polymerization by novel 7-aryl-pyrroloquinolinones: Synthesis, biological activity and SARs.

scientific article

The Influence of the 1-(3-Trifluoromethyl-Benzyl)-1H-Pyrazole-4-yl Moiety on the Adenosine Receptors Affinity Profile of Pyrazolo[4,3-e][1,2,4]Triazolo[1,5-c]Pyrimidine Derivatives

scientific article

The lineage-specific, intrinsically disordered N-terminal extension of monothiol glutaredoxin 1 from trypanosomes contains a regulatory region

scientific article published in Scientific Reports

The rise of molecular simulations in fragment-based drug design (FBDD): an overview

scientific article published on 25 June 2020

The role of 5-arylalkylamino- and 5-piperazino- moieties on the 7-aminopyrazolo[4,3-d]pyrimidine core in affecting adenosine A1 and A2A receptor affinity and selectivity profiles

scientific article published on December 2017

List of works by Mattia Sturlese

1H, 13C and 15N resonance assignment of the cytosolic dithiol glutaredoxin 1 from the pathogen Trypanosoma brucei

1H, 13C and 15N resonance assignment of the mature form of monothiol glutaredoxin 1 from the pathogen Trypanosoma brucei

A Deep-Learning Approach toward Rational Molecular Docking Protocol Selection

A molecular dynamics strategy for CSαβ peptides disulfide-assisted model refinement

AquaMMapS: an alternative tool to monitor the role of water molecules during protein-ligand association.

Can We Still Trust Docking Results? An Extension of the Applicability of DockBench on PDBbind Database

Combining self- and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2.

Comparing Fragment Binding PosesPrediction Using HSP90 as a Key Study: When Bound Water Makes the Difference

Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations

Deciphering the Molecular Recognition Mechanism of Multidrug Resistance Staphylococcus aureus NorA Efflux Pump Using a Supervised Molecular Dynamics Approach

Design, conformational studies and analysis of structure-function relationships of PTH (1-11) analogues: the essential role of Val in position 2.

DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015.

DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations.

Dopamine-derived quinones affect the structure of the redox sensor DJ-1 through modifications at Cys-106 and Cys-53

Evaluating the effects of fluorine on biological properties and metabolic stability of some antitubulin 3-substituted 7-phenyl-pyrroloquinolinones

Exploring Protein-Peptide Recognition Pathways Using a Supervised Molecular Dynamics Approach

FRET-Protease-Coupled Peptidyl-Prolyl cis-trans Isomerase Assay

HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR

Identification of a novel Mcl-1 protein binding motif

In Silico 3D Modeling of Binding Activities

Iron–Sulfur Cluster Binding by Mitochondrial Monothiol Glutaredoxin-1 of Trypanosoma brucei : Molecular Basis of Iron–Sulfur Cluster Coordination and Relevance for Parasite Infectivity

MMsINC: a large-scale chemoinformatics database

MMsINC®: A New Public Large-Scale Chemoinformatics Database System

Molecular architecture and the structural basis for anion interaction in prestin and SLC26 transporters

NMR-Assisted Molecular Docking Methodologies

New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova

Polyamine-Based Thiols in Trypanosomatids: Evolution, Protein Structural Adaptations, and Biological Functions.

Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A2A Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) Simulations

SAR and QSAR study on 2-aminothiazole derivatives, modulators of transcriptional repression in Huntington's disease

Side chain cyclization based on serine residues: synthesis, structure, and activity of a novel cyclic analogue of the parathyroid hormone fragment 1-11.

Sulfonamido-derivatives of unsubstituted carbazoles as BACE1 inhibitors

Synthesis and preliminary structure-activity relationship study of 2-aryl-2H-pyrazolo[4,3-c]quinolin-3-ones as potential checkpoint kinase 1 (Chk1) inhibitors

Synthesis and structural studies of new analogues of PTH(1–11) containing Cα-tetra-substituted amino acids in position 8

Synthesis, biological evaluation and molecular modeling studies of phthalazin-1(2H)-one derivatives as novel cholinesterase inhibitors

Synthesis, structure-activity relationships and biological evaluation of 7-phenyl-pyrroloquinolinone 3-amide derivatives as potent antimitotic agents.

Targeting tubulin polymerization by novel 7-aryl-pyrroloquinolinones: Synthesis, biological activity and SARs.

The Influence of the 1-(3-Trifluoromethyl-Benzyl)-1H-Pyrazole-4-yl Moiety on the Adenosine Receptors Affinity Profile of Pyrazolo[4,3-e][1,2,4]Triazolo[1,5-c]Pyrimidine Derivatives

The lineage-specific, intrinsically disordered N-terminal extension of monothiol glutaredoxin 1 from trypanosomes contains a regulatory region

The rise of molecular simulations in fragment-based drug design (FBDD): an overview

The role of 5-arylalkylamino- and 5-piperazino- moieties on the 7-aminopyrazolo[4,3-d]pyrimidine core in affecting adenosine A1 and A2A receptor affinity and selectivity profiles