List of works - Emma Langella

A Combined Crystallographic and Theoretical Study Explains the Capability of Carboxylic Acids to Adopt Multiple Binding Modes in the Active Site of Carbonic Anhydrases

scientific article

A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors

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

scientific article published in January 2006

A novel class of protease targets of phosphatidylethanolamine-binding proteins (PEBP): a study of the acylpeptide hydrolase and the PEBP inhibitor from the archaeon Sulfolobus solfataricus

article

A novel member of the protein disulfide oxidoreductase family from Aeropyrum pernix K1: structure, function and electrostatics

scientific article published on 28 July 2006

Acylpeptide hydrolase inhibition as targeted strategy to induce proteasomal down-regulation

scientific article

Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pKa calculations and molecular dynamics simulations

article

Cadmium-containing carbonic anhydrase CDCA1 in marine diatom Thalassiosira weissflogii

scientific article

Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: effect of protonation of histidine residues

scientific article published on 17 September 2004

Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model

scientific article

Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model

scientific article published in September 2002

Conformational studies of chiral D-Lys-PNA and achiral PNA system in binding with DNA or RNA through a molecular dynamics approach

scientific article published on 06 August 2014

Disclosing the Interaction of Carbonic Anhydrase IX with Cullin-Associated NEDD8-Dissociated Protein 1 by Molecular Modeling and Integrated Binding Measurements

scientific article published on 7 April 2017

Does tetracycline bind helix 2 of prion? An integrated spectroscopical and computational study of the interaction between the antibiotic and α helix 2 human prion protein fragments

scholarly article by Luisa Ronga published in December 2006

Evaluation of HER2-specific peptide ligand for its employment as radiolabeled imaging probe.

scientific article published on 14 February 2018

Exploring the catalytic mechanism of the first dimeric Bcp: Functional, structural and docking analyses of Bcp4 from Sulfolobus solfataricus

article by Danila Limauro et al published October 2010 in Biochimie

First Archaeal PEPB-Serine Protease Inhibitor from Sulfolobus solfataricus with Noncanonical Amino Acid Sequence in the Reactive-Site Loop

scientific article published in January 2009

In silico investigation and targeting of amyloid β oligomers of different size

scientific article published on 24 May 2013

Insight into the stereospecificity of short-chain thermus thermophilus alcohol dehydrogenase showing pro-S hydride transfer and prelog enantioselectivity

scientific article published in April 2010

Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations.

scientific article published in December 2017

Insights into the mechanism of interaction between trehalose-conjugated beta-sheet breaker peptides and Aβ(1-42) fibrils by molecular dynamics simulations

scientific article

Insights into the role of reactive sulfhydryl groups of Carbonic Anhydrase III and VII during oxidative damage

scientific article published on 21 October 2016

Molecular dynamics simulations of PNA-PNA and PNA-DNA duplexes by the use of new parameters implemented in the GROMACS package: a conformational and dynamics study

scientific article published on February 2014

Probing the peptidylglycine alpha-hydroxylating monooxygenase active site with novel 4-phenyl-3-butenoic acid based inhibitors

scientific article published on September 2010

Prosystemin, a prohormone that modulates plant defense barriers, is an intrinsically disordered protein.

scientific article published on 23 November 2017

Seeking for binding determinants of the prion protein to human plasminogen

article

Structural and inhibition insights into carbonic anhydrase CDCA1 from the marine diatom Thalassiosira weissflogii

scientific article

Structural identification of an HER2 receptor model binding pocket to optimize lead compounds: a combined experimental and computational approach

scientific article published on 26 April 2016

The Amazing World of IDPs in Human Diseases

scientific article published in 2021

The Amazing World of IDPs in Human Diseases II

scientific article published in 2022

The Crystal Structure of a hCA VII Variant Provides Insights into the Molecular Determinants Responsible for Its Catalytic Behavior

scientific article published on 24 May 2018

α-CAs from Photosynthetic Organisms

scientific article published in 2022

List of works by Emma Langella

A Combined Crystallographic and Theoretical Study Explains the Capability of Carboxylic Acids to Adopt Multiple Binding Modes in the Active Site of Carbonic Anhydrases

A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors

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

A novel class of protease targets of phosphatidylethanolamine-binding proteins (PEBP): a study of the acylpeptide hydrolase and the PEBP inhibitor from the archaeon Sulfolobus solfataricus

A novel member of the protein disulfide oxidoreductase family from Aeropyrum pernix K1: structure, function and electrostatics

Acylpeptide hydrolase inhibition as targeted strategy to induce proteasomal down-regulation

Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pKa calculations and molecular dynamics simulations

Cadmium-containing carbonic anhydrase CDCA1 in marine diatom Thalassiosira weissflogii

Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: effect of protonation of histidine residues

Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model

Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model

Conformational studies of chiral D-Lys-PNA and achiral PNA system in binding with DNA or RNA through a molecular dynamics approach

Disclosing the Interaction of Carbonic Anhydrase IX with Cullin-Associated NEDD8-Dissociated Protein 1 by Molecular Modeling and Integrated Binding Measurements

Does tetracycline bind helix 2 of prion? An integrated spectroscopical and computational study of the interaction between the antibiotic and α helix 2 human prion protein fragments

Evaluation of HER2-specific peptide ligand for its employment as radiolabeled imaging probe.

Exploring the catalytic mechanism of the first dimeric Bcp: Functional, structural and docking analyses of Bcp4 from Sulfolobus solfataricus

First Archaeal PEPB-Serine Protease Inhibitor from Sulfolobus solfataricus with Noncanonical Amino Acid Sequence in the Reactive-Site Loop

In silico investigation and targeting of amyloid β oligomers of different size

Insight into the stereospecificity of short-chain thermus thermophilus alcohol dehydrogenase showing pro-S hydride transfer and prelog enantioselectivity

Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations.

Insights into the mechanism of interaction between trehalose-conjugated beta-sheet breaker peptides and Aβ(1-42) fibrils by molecular dynamics simulations

Insights into the role of reactive sulfhydryl groups of Carbonic Anhydrase III and VII during oxidative damage

Molecular dynamics simulations of PNA-PNA and PNA-DNA duplexes by the use of new parameters implemented in the GROMACS package: a conformational and dynamics study

Probing the peptidylglycine alpha-hydroxylating monooxygenase active site with novel 4-phenyl-3-butenoic acid based inhibitors

Prosystemin, a prohormone that modulates plant defense barriers, is an intrinsically disordered protein.

Seeking for binding determinants of the prion protein to human plasminogen

Structural and inhibition insights into carbonic anhydrase CDCA1 from the marine diatom Thalassiosira weissflogii

Structural identification of an HER2 receptor model binding pocket to optimize lead compounds: a combined experimental and computational approach

The Amazing World of IDPs in Human Diseases

The Amazing World of IDPs in Human Diseases II

The Crystal Structure of a hCA VII Variant Provides Insights into the Molecular Determinants Responsible for Its Catalytic Behavior

α-CAs from Photosynthetic Organisms