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List of works by Sergio Madurga

A new side opening on prolyl oligopeptidase revealed by electron microscopy.

scientific article published on 25 September 2009

A semi-grand canonical Monte Carlo simulation model for ion binding to ionizable surfaces: proton binding of carboxylated latex particles as a case study

scientific article published on 01 November 2011

Absence of a stable secondary structure is not a limitation for photoswitchable inhibitors of β-arrestin/β-Adaptin 2 protein-protein interaction

scientific article published on January 2015

Analyzing slowly exchanging protein conformations by ion mobility mass spectrometry: study of the dynamic equilibrium of prolyl oligopeptidase.

scientific article published on July 2016

Aβ40 and Aβ42 Amyloid Fibrils Exhibit Distinct Molecular Recycling Properties

scientific article published on 12 April 2011

Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air

scientific article published on 07 May 2019

Conformational analysis of a potent SSTR3-selective somatostatin analogue by NMR in water solution

scientific article

Coupling of Charge Regulation and Conformational Equilibria in Linear Weak Polyelectrolytes: Treatment of Long-Range Interactions via Effective Short-Ranged and pH-Dependent Interaction Parameters

scientific article published on 24 July 2018

Coupling of conformational and ionization equilibria in linear poly(ethylenimine): a study based on the site binding/rotational isomeric state (SBRIS) model

scientific article published on 01 March 2014

Design of enhanced agonists through the use of a new virtual screening method: application to peptides that bind class I major histocompatibility complex (MHC) molecules

scientific article published in August 2005

Development and characterization of peptidic fusion inhibitors derived from HIV-1 gp41 with partial D-amino acid substitutions.

scientific article published in April 2009

Disruption of the HIV-1 protease dimer with interface peptides: structural studies using NMR spectroscopy combined with [2-(13)C]-Trp selective labeling

scientific article published in January 2007

ENPDA: an evolutionary structure-based de novo peptide design algorithm.

scientific article published in August 2005

Effect of crowding by Dextrans in enzymatic reactions

scientific article

Effect of crowding by dextrans on the hydrolysis of N-Succinyl-L-phenyl-Ala-p-nitroanilide catalyzed by α-chymotrypsin

scientific article published on 29 December 2010

Effect of pH on the Supramolecular Structure of Helicobacter pylori Urease by Molecular Dynamics Simulations

scientific article published on 17 November 2020

Effect of the surface charge discretization on electric double layers: a Monte Carlo simulation study

scientific article published on 01 June 2007

Evolutionary computation and multimodal search: a good combination to tackle molecular diversity in the field of peptide design

scientific article published on 13 December 2006

Fuzzy partitioning of clinical data for DMT2 patients

scientific article published on 11 September 2020

Hydrogen/deuterium exchange-protected oligomers populated during Aβ fibril formation correlate with neuronal cell death.

scientific article published on 29 September 2014

Influence of macromolecular crowding on the charge regulation of intrinsically disordered proteins

scientific article published on 20 November 2020

Insight into electric field-induced rupture mechanism of water-in-toluene emulsion films from a model system

scientific article published in May 2017

Ionization and Conformational Equilibria of Citric Acid: Delocalized Proton Binding in Solution.

scientific article published on 13 July 2017

Iron oxide nanoparticles - In vivo/in vitro biomedical applications and in silico studies.

scientific article published on 03 May 2017

Macromolecular crowding effect upon in vitro enzyme kinetics: mixed activation-diffusion control of the oxidation of NADH by pyruvate catalyzed by lactate dehydrogenase

scientific article published on 02 April 2014

Mechanism of action of and resistance to quinolones

scientific article published on 13 October 2008

Mechanism of binding of fluoroquinolones to the quinolone resistance-determining region of DNA gyrase: towards an understanding of the molecular basis of quinolone resistance.

scientific article

Molecular dynamics simulation of the spherical electrical double layer of a soft nanoparticle: effect of the surface charge and counterion valence

scientific article published on 01 November 2012

Monte Carlo simulations of enzymatic reactions in crowded media. Effect of the enzyme-obstacle relative size

scientific article published on 26 March 2014

New insights into diffusion in 3D crowded media by Monte Carlo simulations: effect of size, mobility and spatial distribution of obstacles ⬇️

scientific article published on March 17, 2011

On the Use of the Discrete Constant pH Molecular Dynamics to Describe the Conformational Space of Peptides

scientific article published on 29 December 2020

Pre-selection and assessment of green organic solvents by clustering chemometric tools.

scientific article published on 26 August 2017

Relevant elements of a maize gamma-zein domain involved in protein body biogenesis

scientific article

Retro-enantio N-methylated peptides as beta-amyloid aggregation inhibitors

scientific article

Role of Charge Regulation and Fluctuations in the Conformational and Mechanical Properties of Weak Flexible Polyelectrolytes

scientific article published on 29 November 2019

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