about
Inter-domain communication mechanisms in an ABC importer: a molecular dynamics study of the MalFGK2E complexConformational component in the coupled transfer of multiple electrons and protons in a monomeric tetraheme cytochromeRedox-Bohr and other cooperativity effects in the nine-heme cytochrome C from Desulfovibrio desulfuricans ATCC 27774: crystallographic and modeling studiesMolecular basis for redox-Bohr and cooperative effects in cytochrome c3 from Desulfovibrio desulfuricans ATCC 27774: crystallographic and modeling studies of oxidized and reduced high-resolution structures at pH 7.6Exploring O2 diffusion in A-type cytochrome c oxidases: molecular dynamics simulations uncover two alternative channels towards the binuclear siteReversibility of prion misfolding: insights from constant-pH molecular dynamics simulations.Structural consequences of ATP hydrolysis on the ABC transporter NBD dimer: molecular dynamics studies of HlyB.Characterization of the protein unfolding processes induced by urea and temperatureConformational and dynamics changes induced by bile acids binding to chicken liver bile acid binding protein.Water encapsulation in a polyoxapolyaza macrobicyclic compound.Photonic activation of plasminogen induced by low dose UVB.Progress in the prediction of pKa values in proteinsTreatment of Ionic Strength in Biomolecular Simulations of Charged Lipid Bilayers.Simulation of multihaem cytochromes.Structuring Peptide Dendrimers Through pH Modulation and Substrate Binding.Coupling between protonation and conformation in cytochrome c oxidase: Insights from constant-pH MD simulations.Predicting the Thermodynamics and Kinetics of Helix Formation in a Cyclic Peptide Model.Theoretical identification of proton channels in the quinol oxidase aa3 from Acidianus ambivalens.Constant-pH MD Simulations of an Oleic Acid Bilayer.Electric-field-induced redox potential shifts of tetraheme cytochromes c3 immobilized on self-assembled monolayers: surface-enhanced resonance Raman spectroscopy and simulation studies.Constant-pH Molecular Dynamics Study of Kyotorphin in an Explicit Bilayer.The anti-inflammatory action of the analgesic kyotorphin neuropeptide derivatives: insights of a lipid-mediated mechanism.Implicit solvation in the self-consistent mean field theory method: sidechain modelling and prediction of folding free energies of protein mutants.Water dependent properties of cutinase in nonaqueous solvents: a computational study of enantioselectivity.Redox properties of Thermus thermophilus ba3: different electron-proton coupling in oxygen reductases?The pH-dependent conformational states of kyotorphin: a constant-pH molecular dynamics study.Reorganization in apo- and holo-beta-lactoglobulin upon protonation of Glu89: molecular dynamics and pKa calculations.Structural determinants of ligand imprinting: a molecular dynamics simulation study of subtilisin in aqueous and apolar solvents.Thermodynamic redox behavior of the heme centers in A-type heme-copper oxygen reductases: comparison between the two subfamilies.Membrane-induced conformational changes of kyotorphin revealed by molecular dynamics simulations.Pathways of H2 toward the active site of [NiFe]-hydrogenase.Correction: Photonic Activation of Plasminogen Induced by Low Dose UVB.Reorganization and conformational changes in the reduction of tetraheme cytochromes.Conformational analysis in a multidimensional energy landscape: study of an arginylglutamate repeat.Studies of the reduction and protonation behavior of tetraheme cytochromes using atomic detail.Investigation of protonatable residues in Rhodothermus marinus caa3 haem-copper oxygen reductase: comparison with Paracoccus denitrificans aa3 haem-copper oxygen reductase.Structural determinants for the membrane insertion of the transmembrane peptide of hemagglutinin from influenza virus.Constant-pH MD Simulations Portray the Protonation and Structural Behavior of Four Decapeptides Designed to Coordinate Cu(2+).The lactate dehydrogenases encoded by the ldh and ldhB genes in Lactococcus lactis exhibit distinct regulation and catalytic properties - comparative modeling to probe the molecular basis.Conformational and orientational guidance of the analgesic dipeptide kyotorphin induced by lipidic membranes: putative correlation toward receptor docking.
P50
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P50
description
hulumtues
@sq
researcher
@en
հետազոտող
@hy
name
António M. Baptista
@ast
António M. Baptista
@en
António M. Baptista
@es
António M. Baptista
@nl
type
label
António M. Baptista
@ast
António M. Baptista
@en
António M. Baptista
@es
António M. Baptista
@nl
prefLabel
António M. Baptista
@ast
António M. Baptista
@en
António M. Baptista
@es
António M. Baptista
@nl
P108
P1053
C-7246-2012
P106
P1153
7007078918
P21
P31
P3829
P496
0000-0002-7044-1210