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Conformational Space of the Translocation Domain of Botulinum Toxin: Atomistic Modeling and Mesoscopic Description of the Coiled-Coil Helix Bundle.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 5, p. 2481, doi. 10.3390/ijms25052481
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- Article
New Crystal Form of Human Neuropilin-1 b1 Fragment with Six Electrostatic Mutations Complexed with KDKPPR Peptide Ligand.
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- Molecules, 2023, v. 28, n. 14, p. 5603, doi. 10.3390/molecules28145603
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- Article
Low-resolution description of the conformational space for intrinsically disordered proteins.
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- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-21648-9
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- Article
In Silico Conformational Features of Botulinum Toxins A1 and E1 According to Intraluminal Acidification.
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- Toxins, 2022, v. 14, n. 9, p. 644, doi. 10.3390/toxins14090644
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- Article
Conformational Insights into the Control of CNF1 Toxin Activity by Peptidyl-Prolyl Isomerization: A Molecular Dynamics Perspective.
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- International Journal of Molecular Sciences, 2021, v. 22, n. 18, p. 10129, doi. 10.3390/ijms221810129
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- Article
Tandem domain structure determination based on a systematic enumeration of conformations.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-96370-z
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- Article
Structural Biology and Molecular Modeling to Analyze the Entry of Bacterial Toxins and Virulence Factors into Host Cells.
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- Toxins, 2019, v. 11, n. 6, p. 369, doi. 10.3390/toxins11060369
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- Article
Conformational sampling of CpxA: Connecting HAMP motions to the histidine kinase function.
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- PLoS ONE, 2018, v. 13, n. 11, p. 1, doi. 10.1371/journal.pone.0207899
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- Article
Tuning interval Branch-and-Prune for protein structure determination.
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- Journal of Global Optimization, 2018, v. 72, n. 1, p. 109, doi. 10.1007/s10898-018-0635-0
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- Article
re-TAMD: exploring interactions between H3 peptide and YEATS domain using enhanced sampling.
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- BMC Structural Biology, 2018, v. 18, n. 1, p. 1, doi. 10.1186/s12900-018-0083-6
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- Article
Molecular Modeling of the Catalytic Domain of CyaA Deepened the Knowledge of Its Functional Dynamics.
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- Toxins, 2017, v. 9, n. 7, p. 199, doi. 10.3390/toxins9070199
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- Article
Modification in hydrophobic packing of HAMP domain induces a destabilization of the auto-phosphorylation site in the histidine kinase CpxA.
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- Biopolymers, 2016, v. 105, n. 10, p. 670, doi. 10.1002/bip.22864
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- Article
Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel.
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- Bioinformatics, 2016, v. 32, n. 1, p. 85, doi. 10.1093/bioinformatics/btv529
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- Article
Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0086-2
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- Article
A Structural Model of the Human α7 Nicotinic Receptor in an Open Conformation.
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- PLoS ONE, 2015, v. 10, n. 7, p. 1, doi. 10.1371/journal.pone.0133011
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- Article
Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0063-9
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- Article
An algorithm to enumerate all possible protein conformations verifying a set of distance constraints.
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- BMC Bioinformatics, 2015, v. 16, n. 1, p. 1, doi. 10.1186/s12859-015-0451-1
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- Article
Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis.
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- BMC Bioinformatics, 2015, v. 16, n. 1, p. 1, doi. 10.1186/s12859-015-0518-z
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- Article
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-014-0049-z
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- Article
An algorithm to enumerate all possible protein conformations verifying a set of distance constraints.
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- BMC Bioinformatics, 2015, v. 16, n. 1, p. 481, doi. 10.1186/s12859-015-0451-1
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- Article
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling.
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- Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-014-0049-z
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- Publication type:
- Article
Temperature-accelerated molecular dynamics gives insights into globular conformations sampled in the free state of the AC catalytic domain.
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- Proteins, 2014, v. 82, n. 10, p. 2483, doi. 10.1002/prot.24612
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- Article
Stabilization of the integrase-DNA complex by Mg<sup>2+</sup> ions and prediction of key residues for binding HIV-1 integrase inhibitors.
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- Proteins, 2014, v. 82, n. 3, p. 466, doi. 10.1002/prot.24412
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- Article
Differential role of calmodulin and calcium ions in the stabilization of the catalytic domain of adenyl cyclase CyaA from Bordetella pertussis.
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- Proteins, 2012, v. 80, n. 4, p. 1028, doi. 10.1002/prot.24005
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- Article
Grid computing for improving conformational sampling in NMR structure calculation.
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- Bioinformatics, 2011, v. 27, n. 12, p. 1713, doi. 10.1093/bioinformatics/btr255
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- Article
Bayesian estimation of NMR restraint potential and weight: A validation on a representative set of protein structures.
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- Proteins, 2011, v. 79, n. 5, p. 1525, doi. 10.1002/prot.22980
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- Article
Mechanism of reactant and product dissociation from the anthrax edema factor: A locally enhanced sampling and steered molecular dynamics study.
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- Proteins, 2011, v. 79, n. 5, p. 1649, doi. 10.1002/prot.22991
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- Article
Simultaneous use of solution, solid-state NMR and X-ray crystallography to study the conformational landscape of the Crh protein during oligomerization and crystallization.
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- Advances & Applications in Bioinformatics & Chemistry, 2010, v. 3, p. 25
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- Article
ATP conformations and ion binding modes in the active site of anthrax edema factor: A computational analysis.
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- Proteins, 2009, v. 77, n. 4, p. 971, doi. 10.1002/prot.22523
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CASD-NMR: critical assessment of automated structure determination by NMR.
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- 2009
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- Letter
Influence of different assignment conditions on the determination of symmetric homodimeric structures with ARIA.
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- Proteins, 2009, v. 75, n. 3, p. 569, doi. 10.1002/prot.22268
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- Article
The conformational plasticity of calmodulin upon calcium complexation gives a model of its interaction with the oedema factor of Bacillus anthracis.
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- Proteins, 2008, v. 71, n. 4, p. 1813, doi. 10.1002/prot.21862
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- Article
Graphical analysis of NMR structural quality and interactive contact map of NOE assignments in ARIA.
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- BMC Structural Biology, 2008, v. 8, p. 1, doi. 10.1186/1472-6807-8-30
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- Article
From NMR chemical shifts to amino acid types: Investigation of the predictive power carried by nuclei.
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- Journal of Biomolecular NMR, 2004, v. 30, n. 1, p. 47, doi. 10.1023/B:JNMR.0000042948.12381.88
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- Article
Erratum: 'Molecular Dynamics Simulations of HPR under Hydrostatic Pressure', volume 74, no. 5, pp. 377-388 (2004).
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- Biopolymers, 2004, v. 74, n. 6, p. 495, doi. 10.1002/bip.20122
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- Article
Molecular dynamics simulations of HPr under hydrostatic pressure.
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- Biopolymers, 2004, v. 74, n. 5, p. 377, doi. 10.1002/bip.20089
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- Article
The NMR structure of [Xd(C2)]4 investigated by molecular dynamics simulations.
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- Magnetic Resonance in Chemistry, 2003, v. 41, n. 1, p. 18, doi. 10.1002/mrc.1109
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- Article
Analysis of peptide rotational diffusion by homonuclear NMR.
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- Biopolymers, 2002, v. 63, n. 5, p. 335, doi. 10.1002/bip.10128
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- Article