List of works - Miguel Machuqueiro

A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven p<i>K</i><sub>a</sub> Predictions in Proteins

scientific article published on 15 July 2022

A pH Replica Exchange Scheme in the Stochastic Titration Constant-pH MD Method

scientific article published on 03 April 2019

A simulated intermediate state for folding and aggregation provides insights into ΔN6 β2-microglobulin amyloidogenic behavior

scientific article

A tale of two tails: The importance of unstructured termini in the aggregation pathway of β2-microglobulin.

scientific article published on 26 July 2017

Acidic range titration of HEWL using a constant-pH molecular dynamics method

scientific article published in July 2008

Bioactivities of Centaurium erythraea (Gentianaceae) Decoctions: Antioxidant Activity, Enzyme Inhibition and Docking Studies

scientific article published on 22 October 2019

Bioactivities of decoctions from Plectranthus species related to their traditional use on the treatment of digestive problems and alcohol intoxication.

scientific article published on 4 April 2018

Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field

scientific article published on 28 September 2018

Charge parametrization of the DvH-c3 heme group: validation using constant-(pH,E) molecular dynamics simulations

scientific article

Conformational study of GSH and GSSG using constant-pH molecular dynamics simulations

scientific article published on 12 June 2013

Constant-pH MD Simulations of DMPA/DMPC Lipid Bilayers

scientific article published on 20 November 2015

Constant-pH MD Simulations of an Oleic Acid Bilayer

scientific article published on 27 April 2015

Constant-pH Molecular Dynamics Simulations Reveal a β-Rich Form of the Human Prion Protein ⬇️

scientific article published on 01 October 2010

Constant-pH Molecular Dynamics Study of Kyotorphin in an Explicit Bilayer

scientific article published on May 2015

Constant-pH molecular dynamics with ionic strength effects: protonation-conformation coupling in decalysine

scientific article published in February 2006

Differential targeting of membrane lipid domains by caffeic acid and its ester derivatives

scientific article published on 5 December 2017

Dynamical Rearrangement of Human Epidermal Growth Factor Receptor 2 upon Antibody Binding: Effects on the Dimerization

scientific article published on 05 November 2019

Evaluation of EGCG Loading Capacity in DMPC Membranes

scientific article published on 01 May 2019

Exploring the Structural Properties of Positively Charged Peptide Dendrimers

scientific article published on 21 October 2016

Hydrogen peroxide regulates cell adhesion through the redox sensor RPSA.

scientific article published on 18 November 2015

Improved Protocol to Tackle the pH Effects on Membrane-Inserting Peptides

scientific article published on 11 June 2021

Improvement of conventional anti-cancer drugs as new tools against multidrug resistant tumors

scientific article published on 07 February 2020

In Silico End-to-End Protein-Ligand Interaction Characterization Pipeline: The Case of SARS-CoV-2

scientific article published on 04 November 2021

Indenyl ring slippage in crown thioether complexes [IndMo(CO)2L]+ and C-S activation of trithiacyclononane: experimental and theoretical studies.

scientific article published on 16 August 2011

Influence of activated carbons porous structure on iopamidol adsorption

scholarly article in Carbon, vol. 77, October 2014

Insights on the Mechanism of Action of INH-C10 as an Antitubercular Prodrug.

scientific article published in November 2017

Is the prediction of pKavalues by constant‐pH molecular dynamics being hindered by inherited problems? ⬇️

scientific article published on August 30, 2011

Isorhamnetin derivatives and piscidic acid for hypercholesterolemia: cholesterol permeability, HMG-CoA reductase inhibition, and docking studies

scientific article published on 21 September 2017

Membrane-Induced p Ka Shifts in wt-pHLIP and Its L16H Variant

scientific article published on 17 May 2018

Membrane-induced conformational changes of kyotorphin revealed by molecular dynamics simulations

scientific article published on September 2010

Molecular details of INH-C10 binding to wt KatG and Its S315T mutant.

scientific article published on 3 February 2015

Molecular dynamics at constant pH and reduction potential: application to cytochrome c(3)

article

Molybdenum(ii) complexes with p-substituted BIAN ligands: synthesis, characterization, biological activity and computational study

scientific article published on 01 June 2019

Novel "ruthenium cyclopentadienyl"-peptide conjugate complexes against human FGFR(+) breast cancer

scientific article published on 21 April 2020

On the use of different dielectric constants for computing individual and pairwise terms in poisson-boltzmann studies of protein ionization equilibrium

scientific article published on 01 August 2005

Proactive response to tackle the threat of emerging drugs: Synthesis and toxicity evaluation of new cathinones

article

Protonation of DMPC in a Bilayer Environment Using a Linear Response Approximation

scientific article published on 01 May 2014

Reversibility of prion misfolding: insights from constant-pH molecular dynamics simulations.

scientific article

Role of Counterions in Constant-pH Molecular Dynamics Simulations of PAMAM Dendrimers

scientific article published on 19 February 2018

Structural effects of pH and deacylation on surfactant protein C in an organic solvent mixture: a constant-pH MD study

scientific article published on 24 October 2013

Structuring Peptide Dendrimers Through pH Modulation and Substrate Binding

scientific article

Sugar-based bactericides targeting phosphatidylethanolamine-enriched membranes

scientific article published in Nature Communications

Targeting Type 2 Diabetes with C-Glucosyl Dihydrochalcones as Selective Sodium Glucose Co-Transporter 2 (SGLT2) Inhibitors: Synthesis and Biological Evaluation

scientific article published on 18 January 2017

The Catalase Activity of Catalase-Peroxidases Is Modulated by Changes in the pKa of the Distal Histidine

scientific article published on 14 April 2017

The Early Phase of β2m Aggregation: An Integrative Computational Study Framed on the D76N Mutant and the ΔN6 Variant

scientific article published on 14 August 2019

The Lysosomotropic Activity of Hydrophobic Weak Base Drugs is Mediated via Their Intercalation into the Lysosomal Membrane

scientific article published on 27 April 2020

The impact of using single atomistic long range cutoff schemes with the GROMOS 54A7 force field

The multi-factorial nature of clinical multidrug resistance in cancer

scientific article published on 17 September 2019

The pH-dependent conformational states of kyotorphin: a constant-pH molecular dynamics study

scientific article

The role of electrostatics in TrxR electron transfer mechanism: A computational approach

scientific article published on 26 September 2016

Treatment of Ionic Strength in Biomolecular Simulations of Charged Lipid Bilayers

scientific article published on 13 November 2014

Tuning the Bioactivity of Tensioactive Deoxy Glycosides to Structure: Antibacterial Activity Versus Selective Cholinesterase Inhibition Rationalized by Molecular Docking

Unfolding the conformational behavior of peptide dendrimers: insights from molecular dynamics simulations

scientific article published on 15 March 2011

Why a diaminopyrrolic tripodal receptor binds mannosides in acetonitrile but not in water?

scientific article published on 3 July 2014

Zinc mediated methyl transfer from trimethyl phosphate to chelating and non-chelating alkyl thiols. Model for Zn-dependent methyltransferases

scientific article published in February 2003

Zinc-proline catalyzed pathway for the formation of sugars

scientific article

Zn-proline catalyzed direct aldol reaction in aqueous media.

scientific article published in May 2003

pK(a) Values of Titrable Amino Acids at the Water/Membrane Interface

scientific article published on 16 February 2016

List of works by Miguel Machuqueiro

A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven p<i>K</i><sub>a</sub> Predictions in Proteins

A pH Replica Exchange Scheme in the Stochastic Titration Constant-pH MD Method

A simulated intermediate state for folding and aggregation provides insights into ΔN6 β2-microglobulin amyloidogenic behavior

A tale of two tails: The importance of unstructured termini in the aggregation pathway of β2-microglobulin.

Acidic range titration of HEWL using a constant-pH molecular dynamics method

Bioactivities of Centaurium erythraea (Gentianaceae) Decoctions: Antioxidant Activity, Enzyme Inhibition and Docking Studies

Bioactivities of decoctions from Plectranthus species related to their traditional use on the treatment of digestive problems and alcohol intoxication.

Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field

Charge parametrization of the DvH-c3 heme group: validation using constant-(pH,E) molecular dynamics simulations

Conformational study of GSH and GSSG using constant-pH molecular dynamics simulations

Constant-pH MD Simulations of DMPA/DMPC Lipid Bilayers

Constant-pH MD Simulations of an Oleic Acid Bilayer

Constant-pH Molecular Dynamics Simulations Reveal a β-Rich Form of the Human Prion Protein ⬇️

Constant-pH Molecular Dynamics Study of Kyotorphin in an Explicit Bilayer

Constant-pH molecular dynamics with ionic strength effects: protonation-conformation coupling in decalysine

Differential targeting of membrane lipid domains by caffeic acid and its ester derivatives

Dynamical Rearrangement of Human Epidermal Growth Factor Receptor 2 upon Antibody Binding: Effects on the Dimerization

Evaluation of EGCG Loading Capacity in DMPC Membranes

Exploring the Structural Properties of Positively Charged Peptide Dendrimers

Hydrogen peroxide regulates cell adhesion through the redox sensor RPSA.

Improved Protocol to Tackle the pH Effects on Membrane-Inserting Peptides

Improvement of conventional anti-cancer drugs as new tools against multidrug resistant tumors

In Silico End-to-End Protein-Ligand Interaction Characterization Pipeline: The Case of SARS-CoV-2

Indenyl ring slippage in crown thioether complexes [IndMo(CO)2L]+ and C-S activation of trithiacyclononane: experimental and theoretical studies.

Influence of activated carbons porous structure on iopamidol adsorption

Insights on the Mechanism of Action of INH-C10 as an Antitubercular Prodrug.

Is the prediction of pKavalues by constant‐pH molecular dynamics being hindered by inherited problems? ⬇️

Isorhamnetin derivatives and piscidic acid for hypercholesterolemia: cholesterol permeability, HMG-CoA reductase inhibition, and docking studies

Membrane-Induced p Ka Shifts in wt-pHLIP and Its L16H Variant

Membrane-induced conformational changes of kyotorphin revealed by molecular dynamics simulations

Molecular details of INH-C10 binding to wt KatG and Its S315T mutant.

Molecular dynamics at constant pH and reduction potential: application to cytochrome c(3)

Molybdenum(ii) complexes with p-substituted BIAN ligands: synthesis, characterization, biological activity and computational study

Novel "ruthenium cyclopentadienyl"-peptide conjugate complexes against human FGFR(+) breast cancer

On the use of different dielectric constants for computing individual and pairwise terms in poisson-boltzmann studies of protein ionization equilibrium

Proactive response to tackle the threat of emerging drugs: Synthesis and toxicity evaluation of new cathinones

Protonation of DMPC in a Bilayer Environment Using a Linear Response Approximation

Reversibility of prion misfolding: insights from constant-pH molecular dynamics simulations.

Role of Counterions in Constant-pH Molecular Dynamics Simulations of PAMAM Dendrimers

Structural effects of pH and deacylation on surfactant protein C in an organic solvent mixture: a constant-pH MD study

Structuring Peptide Dendrimers Through pH Modulation and Substrate Binding

Sugar-based bactericides targeting phosphatidylethanolamine-enriched membranes

Targeting Type 2 Diabetes with C-Glucosyl Dihydrochalcones as Selective Sodium Glucose Co-Transporter 2 (SGLT2) Inhibitors: Synthesis and Biological Evaluation

The Catalase Activity of Catalase-Peroxidases Is Modulated by Changes in the pKa of the Distal Histidine

The Early Phase of β2m Aggregation: An Integrative Computational Study Framed on the D76N Mutant and the ΔN6 Variant

The Lysosomotropic Activity of Hydrophobic Weak Base Drugs is Mediated via Their Intercalation into the Lysosomal Membrane

The impact of using single atomistic long range cutoff schemes with the GROMOS 54A7 force field

The multi-factorial nature of clinical multidrug resistance in cancer

The pH-dependent conformational states of kyotorphin: a constant-pH molecular dynamics study

The role of electrostatics in TrxR electron transfer mechanism: A computational approach

Treatment of Ionic Strength in Biomolecular Simulations of Charged Lipid Bilayers

Tuning the Bioactivity of Tensioactive Deoxy Glycosides to Structure: Antibacterial Activity Versus Selective Cholinesterase Inhibition Rationalized by Molecular Docking

Unfolding the conformational behavior of peptide dendrimers: insights from molecular dynamics simulations

Why a diaminopyrrolic tripodal receptor binds mannosides in acetonitrile but not in water?

Zinc mediated methyl transfer from trimethyl phosphate to chelating and non-chelating alkyl thiols. Model for Zn-dependent methyltransferases

Zinc-proline catalyzed pathway for the formation of sugars

Zn-proline catalyzed direct aldol reaction in aqueous media.

pK(a) Values of Titrable Amino Acids at the Water/Membrane Interface