List of works - Pedro A Valiente

A Method to Calculate the Relative Binding Free Energy Differences of α-Helical Stapled Peptides

scientific article published on 13 January 2020

Biophysical and biochemical strategies to understand membrane binding and pore formation by sticholysins, pore-forming proteins from a sea anemone

scientific article published on 29 August 2017

Computational perspectives into plasmepsins structure-function relationship: implications to inhibitors design

scientific article

Computational proteomics pitfalls and challenges: HavanaBioinfo 2012 workshop report.

scientific article

Differences in activity of actinoporins are related with the hydrophobicity of their N-terminus

scientific article

Differential binding and activity of the pore-forming toxin sticholysin II in model membranes containing diverse ceramide-derived lipids.

scientific article published on 7 April 2017

Directed evolution of super-secreted variants from phage-displayed human Interleukin-2

scientific article published in Scientific Reports

Discovery of novel non-competitive inhibitors of mammalian neutral M1 aminopeptidase (APN).

scientific article

Discovery of potent and selective inhibitors of the Escherichia coli M1-aminopeptidase via multicomponent solid-phase synthesis of tetrazole-peptidomimetics

scientific article published on 01 December 2018

Disrupting a key hydrophobic pair in the oligomerization interface of the actinoporins impairs their pore-forming activity.

scientific article published on 21 December 2016

Exploring the conformational dynamics of PD1 in complex with different ligands: What we can learn for designing novel PD1 signaling blockers?

scientific article published on 30 August 2020

Hexahydropyrrolo[2,3-b]indole Compounds as Potential Therapeutics for Alzheimer's Disease

scientific article published on 07 October 2019

Identification of Inhibitors of CD36-Amyloid Beta Binding as Potential Agents for Alzheimer's Disease

scientific article published on 2 February 2017

Improved QM/MM Linear-Interaction Energy Model for Substrate Recognition in Zinc-Containing Metalloenzymes.

scientific article published on 22 July 2016

Improving the LIE Method for Binding Free Energy Calculations of Protein-Ligand Complexes

scientific article

New parameterization approaches of the LIE method to improve free energy calculations of PlmII-Inhibitors complexes

scientific article published on November 2010

Polar Desolvation and Position 226 of Pancreatic and Neutrophil Elastases Are Crucial to their Affinity for the Kunitz-Type Inhibitors ShPI-1 and ShPI-1/K13L

scientific article published on 15 September 2015

Predicting binding modes of reversible peptide-based inhibitors of falcipain-2 consistent with structure-activity relationships.

scientific article published on 24 May 2017

Predicting functional residues in Plasmodium falciparum plasmepsins by combining sequence and structural analysis with molecular dynamics simulations.

scientific article published in November 2008

Protein surface roughness accounts for binding free energy of Plasmepsin II-ligand complexes

scientific article published on 12 September 2017

Structures of a bi-functional Kunitz-type STI family inhibitor of serine and aspartic proteases: Could the aspartic protease inhibition have evolved from a canonical serine protease-binding loop?

scientific article

The membranotropic activity of N-terminal peptides from the pore-forming proteins sticholysin I and II is modulated by hydrophobic and electrostatic interactions as well as lipid composition

scientific article published in December 2011

Understanding the disrupting mechanism of the Tau aggregation motif "306 VQIVYK311 " by phenylthiazolyl-hydrazides inhibitors

scientific article published on 30 March 2020

Unraveling the binding mechanism of polyoxyethylene sorbitan esters with bovine serum albumin: a novel theoretical model based on molecular dynamic simulations.

scientific article

gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS

scientific article published on 29 September 2021

List of works by Pedro A Valiente

A Method to Calculate the Relative Binding Free Energy Differences of α-Helical Stapled Peptides

Biophysical and biochemical strategies to understand membrane binding and pore formation by sticholysins, pore-forming proteins from a sea anemone

Computational perspectives into plasmepsins structure-function relationship: implications to inhibitors design

Computational proteomics pitfalls and challenges: HavanaBioinfo 2012 workshop report.

Differences in activity of actinoporins are related with the hydrophobicity of their N-terminus

Differential binding and activity of the pore-forming toxin sticholysin II in model membranes containing diverse ceramide-derived lipids.

Directed evolution of super-secreted variants from phage-displayed human Interleukin-2

Discovery of novel non-competitive inhibitors of mammalian neutral M1 aminopeptidase (APN).

Discovery of potent and selective inhibitors of the Escherichia coli M1-aminopeptidase via multicomponent solid-phase synthesis of tetrazole-peptidomimetics

Disrupting a key hydrophobic pair in the oligomerization interface of the actinoporins impairs their pore-forming activity.

Exploring the conformational dynamics of PD1 in complex with different ligands: What we can learn for designing novel PD1 signaling blockers?

Hexahydropyrrolo[2,3-b]indole Compounds as Potential Therapeutics for Alzheimer's Disease

Identification of Inhibitors of CD36-Amyloid Beta Binding as Potential Agents for Alzheimer's Disease

Improved QM/MM Linear-Interaction Energy Model for Substrate Recognition in Zinc-Containing Metalloenzymes.

Improving the LIE Method for Binding Free Energy Calculations of Protein-Ligand Complexes

New parameterization approaches of the LIE method to improve free energy calculations of PlmII-Inhibitors complexes

Polar Desolvation and Position 226 of Pancreatic and Neutrophil Elastases Are Crucial to their Affinity for the Kunitz-Type Inhibitors ShPI-1 and ShPI-1/K13L

Predicting binding modes of reversible peptide-based inhibitors of falcipain-2 consistent with structure-activity relationships.

Predicting functional residues in Plasmodium falciparum plasmepsins by combining sequence and structural analysis with molecular dynamics simulations.

Protein surface roughness accounts for binding free energy of Plasmepsin II-ligand complexes

Structures of a bi-functional Kunitz-type STI family inhibitor of serine and aspartic proteases: Could the aspartic protease inhibition have evolved from a canonical serine protease-binding loop?

The membranotropic activity of N-terminal peptides from the pore-forming proteins sticholysin I and II is modulated by hydrophobic and electrostatic interactions as well as lipid composition

Understanding the disrupting mechanism of the Tau aggregation motif "306 VQIVYK311 " by phenylthiazolyl-hydrazides inhibitors

Unraveling the binding mechanism of polyoxyethylene sorbitan esters with bovine serum albumin: a novel theoretical model based on molecular dynamic simulations.

gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS