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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?Computational perspectives into plasmepsins structure-function relationship: implications to inhibitors design.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/K13LPredicting binding modes of reversible peptide-based inhibitors of falcipain-2 consistent with structure-activity relationships.Improved QM/MM Linear-Interaction Energy Model for Substrate Recognition in Zinc-Containing Metalloenzymes.Disrupting a key hydrophobic pair in the oligomerization interface of the actinoporins impairs their pore-forming activity.Improving the LIE Method for Binding Free Energy Calculations of Protein-Ligand Complexes.Differences in activity of actinoporins are related with the hydrophobicity of their N-terminus.New parameterization approaches of the LIE method to improve free energy calculations of PlmII-Inhibitors complexes.Predicting functional residues in Plasmodium falciparum plasmepsins by combining sequence and structural analysis with molecular dynamics simulations.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.Computational proteomics pitfalls and challenges: HavanaBioinfo 2012 workshop report.Biophysical and biochemical strategies to understand membrane binding and pore formation by sticholysins, pore-forming proteins from a sea anemone.Protein surface roughness accounts for binding free energy of Plasmepsin II-ligand complexes.Discovery of novel non-competitive inhibitors of mammalian neutral M1 aminopeptidase (APN).Identification of Inhibitors of CD36-Amyloid Beta Binding as Potential Agents for Alzheimer's Disease.Differential binding and activity of the pore-forming toxin sticholysin II in model membranes containing diverse ceramide-derived lipids.Unraveling the binding mechanism of polyoxyethylene sorbitan esters with bovine serum albumin: a novel theoretical model based on molecular dynamic simulations.Directed evolution of super-secreted variants from phage-displayed human Interleukin-2Hexahydropyrrolo[2,3-b]indole Compounds as Potential Therapeutics for Alzheimer's DiseaseDiscovery of potent and selective inhibitors of the Escherichia coli M1-aminopeptidase via multicomponent solid-phase synthesis of tetrazole-peptidomimeticsUnderstanding the disrupting mechanism of the Tau aggregation motif "306 VQIVYK311 " by phenylthiazolyl-hydrazides inhibitorsA Method to Calculate the Relative Binding Free Energy Differences of α-Helical Stapled Peptides
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description
researcher
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wetenschapper
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հետազոտող
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name
Pedro A Valiente
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Pedro A Valiente
@en
Pedro A Valiente
@es
Pedro A Valiente
@nl
type
label
Pedro A Valiente
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Pedro A Valiente
@en
Pedro A Valiente
@es
Pedro A Valiente
@nl
prefLabel
Pedro A Valiente
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Pedro A Valiente
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Pedro A Valiente
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Pedro A Valiente
@nl
P106
P1153
24833939300
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P496
0000-0002-4776-6017