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List of works by Giovanni La Penna

A first-principle calculation of the XANES spectrum of Cu(2+) in water.

scientific article

Ab initio simulations of Cu binding sites on the N-terminal region of prion protein

scientific article published on 27 February 2007

Combined EPR and molecular modeling study of PPI dendrimers interacting with copper ions: effect of generation and maltose decoration

scientific article published on 14 October 2014

Computational Model to Unravel the Function of Amyloid-β Peptides in Contact with a Phospholipid Membrane

scientific article published on 13 April 2020

Computational models explain how copper binding to amyloid-β peptide oligomers enhances oxidative pathways

scientific article published on 01 April 2019

Conformational Dynamics of Hyaluronan in Solution. 2. Mode-Coupling Diffusion Approach to Oligomers

Copper Binding Induces Polymorphism in Amyloid-β Peptide: Results of Computational Models

scientific article published on 17 July 2018

Dealing with Cu reduction in X-ray absorption spectroscopy experiments

scientific article published on 03 July 2019

Designing generalized statistical ensembles for numerical simulations of biopolymers.

scientific article published in December 2004

Electrostatic interactions with histone tails may bend linker DNA in chromatin

scientific article published on 01 January 2006

Emergence of Barrel Motif in Amyloid-β Trimer: A Computational Study

scientific article published on 12 November 2020

Exploring the Reactions of β-Amyloid (Aβ) Peptide 1–28 with AlIIIand FeIIIIons

scientific article published on 30 June 2011

Free Superoxide is an Intermediate in the Production of H2O2 by Copper(I)-Aβ Peptide and O2.

scientific article published on 2 December 2015

Generalized electrostatic model of the wrapping of DNA around oppositely charged proteins

scientific article published on June 2007

Identifying, by first-principles simulations, Cu[amyloid-β] species making Fenton-type reactions in Alzheimer's disease

scientific article published on 13 December 2013

Impact of Cu(II) Binding on Structures and Dynamics of Aβ42 Monomer and Dimer: Molecular Dynamics Study.

scientific article published on 25 July 2016

Insights into the mechanisms of amyloid formation of Zn(II)-Ab11-28: pH-dependent zinc coordination and overall charge as key parameters for kinetics and the structure of Zn(II)-Ab11-28 aggregates

scientific article published on 05 July 2012

Measuring electron sharing between atoms in first-principle simulations

Metal ions and intrinsically disordered proteins and peptides: from Cu/Zn amyloid-β to general principles

scientific article published on 29 May 2014

Mode-coupling smoluchowski dynamics of a double-stranded DNA oligomer

scientific article published on 01 November 1999

Modeling (15)N NMR chemical shift changes in protein backbone with pressure

scientific article

Modeling H3 histone N-terminal tail and linker DNA interactions

scientific article published on 01 October 2006

Modeling copper binding to the amyloid-β peptide at different pH: toward a molecular mechanism for Cu reduction.

scientific article published on 26 September 2012

Modeling of the Zn2+ binding in the 1-16 region of the amyloid beta peptide involved in Alzheimer's disease

scientific article published on 27 May 2009

Modeling the Cu+ binding in the 1-16 region of the amyloid-β peptide involved in Alzheimer's disease.

scientific article published on November 2010

Modeling the dynamics of a mutated stem-loop in the SL1 domain of HIV-1Lai genomic RNA by 1H-NOESY spectra

scientific article published in August 2001

Modeling the dynamics of the solvated SL1 domain of HIV-1 genomic RNA.

scientific article

Modeling the interplay of glycine protonation and multiple histidine binding of copper in the prion protein octarepeat subdomains.

scientific article

Molecular statistics of cytochrome c: structural plasticity and molecular environment

scientific article published on 12 October 2006

Multi-scale theoretical approach to X-ray absorption spectra in disordered systems: an application to the study of Zn(ii) in water

scientific article published on 01 October 2018

Predicting the Structure of Enzymes with Metal Cofactors: The Example of [FeFe] Hydrogenases

scientific article published in 2024

Smoluchowski dynamics of the vnd/NK-2 homeodomain from Drosophila melanogaster: first-order mode-coupling approximation

scientific article published in March 1999

The enzymatic mechanism of carboxypeptidase: a molecular dynamics study

scientific article published on 01 February 1994

The mechanism of hydrogen uptake in [NiFe] hydrogenase: first-principles molecular dynamics investigation of a model compound.

scientific article published on 3 September 2011

Towards a high-throughput modelling of copper reactivity induced by structural disorder in amyloid peptides.

scientific article published on 18 December 2017

Understanding the Exceptional Properties of Nitroacetamides in Water: A Computational Model Including the Solvent

Wrapped-around models for the lac operon complex.

scientific article published on June 2010

Zn induced structural aggregation patterns of β-amyloid peptides by first-principle simulations and XAS measurements.

scientific article published on 15 December 2011

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