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Dynamical nonequilibrium molecular dynamics reveals the structural basis for allostery and signal propagation in biomolecular systems

The European physical journal. B, Condensed matter physics, 2021-07, Vol.94 (7), p.144-144, Article 144

2021

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Human cellular model systems of β-thalassemia enable in-depth analysis of disease phenotype

Nature communications, 2023-10, Vol.14 (1), p.6260-6260, Article 6260

2023

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ATP hydrolysis and nucleotide exit enhance maltose translocation in the MalFGK2E importer

Scientific reports, 2021-05, Vol.11 (1), p.10591-10591, Article 10591

2021

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Structural insights in cell-type specific evolution of intra-host diversity by SARS-CoV-2

Nature communications, 2022-01, Vol.13 (1), p.222-222, Article 222

2022

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Delineating redox cooperativity in water‐soluble and membrane multiheme cytochromes through protein design

Protein science, 2024-08, Vol.33 (8), p.e5113-n/a

2024

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Rate-limiting transport of positively charged arginine residues through the Sec-machinery is integral to the mechanism of protein secretion

eLife, 2022-04, Vol.11

2022

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Convergence of miRNA expression profiling, α-synuclein interacton and GWAS in Parkinson's disease

PloS one, 2011-10, Vol.6 (10), p.e25443-e25443

2011

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Resistance to the "last resort" antibiotic colistin: a single-zinc mechanism for phosphointermediate formation in MCR enzymes

Chemical communications (Cambridge, England), 2020-06, Vol.56 (5), p.6874-6877

2020

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Conformational changes induced by ATP-hydrolysis in an ABC transporter: A molecular dynamics study of the Sav1866 exporter

Proteins, structure, function, and bioinformatics, 2011-06, Vol.79 (6), p.1977-1990

2011

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Identification and validation of novel microtubule suppressors with an imidazopyridine scaffold through structure-based virtual screening and docking

RSC medicinal chemistry, 2022-08, Vol.13 (8), p.929-943

2022

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The fatty acid site is coupled to functional motifs in the SARS-CoV-2 spike protein and modulates spike allosteric behaviour

Computational and structural biotechnology journal, 2022-01, Vol.20, p.139-147

2022

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Effect of a pH Gradient on the Protonation States of Cytochrome c Oxidase: A Continuum Electrostatics Study

Journal of chemical information and modeling, 2017-02, Vol.57 (2), p.256-266

2017

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Mutations in the pleckstrin homology domain of dynamin 2 cause dominant intermediate Charcot-Marie-Tooth disease

Nature genetics, 2005-03, Vol.37 (3), p.289-294

2005

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Genetic Variants Underlying Risk of Intracranial Aneurysms: Insights from a GWAS in Portugal

PloS one, 2015-07, Vol.10 (7), p.e0133422-e0133422

2015

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Health Literacy and Adherence to Therapy in Type 2 Diabetes: A Cross-Sectional Study in Portugal

Health literacy research and practice, 2024-10, Vol.8 (4), p.e194-e203

2024

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Multicentric Genome-Wide Association Study for Primary Spontaneous Pneumothorax

PloS one, 2016-05, Vol.11 (5), p.e0156103-e0156103

2016

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Inter-domain communication mechanisms in an ABC importer: a molecular dynamics study of the MalFGK2E complex

PLoS computational biology, 2011-08, Vol.7 (8), p.e1002128-e1002128

2011

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Insights into the Molecular Mechanism of an ABC Transporter: Conformational Changes in the NBD Dimer of MJ0796

The journal of physical chemistry. B, 2010-04, Vol.114 (16), p.5486-5496

2010

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Regulation of the mechanism of Type-II NADH: Quinone oxidoreductase from S. aureus

Redox biology, 2018-06, Vol.16, p.209-214

2018

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Exploring O2 diffusion in A-type cytochrome c oxidases: molecular dynamics simulations uncover two alternative channels towards the binuclear site

PLoS computational biology, 2014-12, Vol.10 (12), p.e1004010-e1004010

2014

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The Role of Lys147 in the Interaction between MPSA-Gold Nanoparticles and the α‑Hemolysin Nanopore

Langmuir, 2012-11, Vol.28 (44), p.15643-15650

2012

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Molecular mechanisms of chaperone‐directed protein folding: Insights from atomistic simulations

Protein science, 2024-03, Vol.33 (3), p.e4880-n/a

2024

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Variants of the Matrix Metalloproteinase-2 but not the Matrix Metalloproteinase-9 genes significantly influence functional outcome after stroke

BMC medical genetics, 2010-03, Vol.11 (1), p.40-40, Article 40

2010

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Structural consequences of ATP hydrolysis on the ABC transporter NBD dimer: Molecular dynamics studies of HlyB

Protein science, 2011-07, Vol.20 (7), p.1220-1230

2011

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Decrypting Allostery in Membrane-Bound K‑Ras4B Using Complementary In Silico Approaches Based on Unbiased Molecular Dynamics Simulations

Journal of the American Chemical Society, 2024-01, Vol.146 (1), p.901-919

2024

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Dynamical nonequilibrium molecular dynamics reveals the structural basis for allostery and signal propagation in biomolecular systems

Human cellular model systems of β-thalassemia enable in-depth analysis of disease phenotype

ATP hydrolysis and nucleotide exit enhance maltose translocation in the MalFGK2E importer

Structural insights in cell-type specific evolution of intra-host diversity by SARS-CoV-2

Delineating redox cooperativity in water‐soluble and membrane multiheme cytochromes through protein design

Rate-limiting transport of positively charged arginine residues through the Sec-machinery is integral to the mechanism of protein secretion

Convergence of miRNA expression profiling, α-synuclein interacton and GWAS in Parkinson's disease

Resistance to the "last resort" antibiotic colistin: a single-zinc mechanism for phosphointermediate formation in MCR enzymes

Conformational changes induced by ATP-hydrolysis in an ABC transporter: A molecular dynamics study of the Sav1866 exporter

Identification and validation of novel microtubule suppressors with an imidazopyridine scaffold through structure-based virtual screening and docking

The fatty acid site is coupled to functional motifs in the SARS-CoV-2 spike protein and modulates spike allosteric behaviour

Effect of a pH Gradient on the Protonation States of Cytochrome c Oxidase: A Continuum Electrostatics Study

Mutations in the pleckstrin homology domain of dynamin 2 cause dominant intermediate Charcot-Marie-Tooth disease

Genetic Variants Underlying Risk of Intracranial Aneurysms: Insights from a GWAS in Portugal

Health Literacy and Adherence to Therapy in Type 2 Diabetes: A Cross-Sectional Study in Portugal

Multicentric Genome-Wide Association Study for Primary Spontaneous Pneumothorax

Inter-domain communication mechanisms in an ABC importer: a molecular dynamics study of the MalFGK2E complex

Insights into the Molecular Mechanism of an ABC Transporter: Conformational Changes in the NBD Dimer of MJ0796

Regulation of the mechanism of Type-II NADH: Quinone oxidoreductase from S. aureus

Exploring O2 diffusion in A-type cytochrome c oxidases: molecular dynamics simulations uncover two alternative channels towards the binuclear site

The Role of Lys147 in the Interaction between MPSA-Gold Nanoparticles and the α‑Hemolysin Nanopore

Molecular mechanisms of chaperone‐directed protein folding: Insights from atomistic simulations

Variants of the Matrix Metalloproteinase-2 but not the Matrix Metalloproteinase-9 genes significantly influence functional outcome after stroke

Structural consequences of ATP hydrolysis on the ABC transporter NBD dimer: Molecular dynamics studies of HlyB

Decrypting Allostery in Membrane-Bound K‑Ras4B Using Complementary In Silico Approaches Based on Unbiased Molecular Dynamics Simulations

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