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Computational Analysis of the Interactions between the S100B Extracellular Chaperone and Its Amyloid β Peptide Client.
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- International Journal of Molecular Sciences, 2021, v. 22, n. 7, p. 3629, doi. 10.3390/ijms22073629
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- Article
pKPDB: a protein data bank extension database of pKa and pI theoretical values.
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- Bioinformatics, 2022, v. 38, n. 1, p. 297, doi. 10.1093/bioinformatics/btab518
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- Article
Isorhamnetin derivatives and piscidic acid for hypercholesterolemia: cholesterol permeability, HMG-CoA reductase inhibition, and docking studies.
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- Archives of Pharmacal Research, 2017, v. 40, n. 11, p. 1278, doi. 10.1007/s12272-017-0959-1
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- Article
Is the prediction of p K<sub>a</sub> values by constant-pH molecular dynamics being hindered by inherited problems?
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- Proteins, 2011, v. 79, n. 12, p. 3437, doi. 10.1002/prot.23115
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- Article
Acidic range titration of HEWL using a constant-pH molecular dynamics method.
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- Proteins, 2008, v. 72, n. 1, p. 289, doi. 10.1002/prot.21923
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- Article
Dynamical Rearrangement of Human Epidermal Growth Factor Receptor 2 upon Antibody Binding: Effects on the Dimerization.
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- Biomolecules (2218-273X), 2019, v. 9, n. 11, p. 706, doi. 10.3390/biom9110706
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- Article
The Early Phase of β2m Aggregation: An Integrative Computational Study Framed on the D76N Mutant and the ΔN6 Variant.
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- Biomolecules (2218-273X), 2019, v. 9, n. 8, p. 366, doi. 10.3390/biom9080366
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- Article
Sugar-based bactericides targeting phosphatidylethanolamine-enriched membranes.
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- Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-06488-4
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- Article
Synthesis and the In Vitro Evaluation of Antitumor Activity of Novel Thiobenzanilides.
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- Molecules, 2023, v. 28, n. 4, p. 1877, doi. 10.3390/molecules28041877
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- Article
Influence of Iodine Merz–Singh–Kollman Radius on the Calculated Charges and Hydration Free Energies of Iodinated Molecules.
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- Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 4, p. 481, doi. 10.1142/S2737416523500722
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- Article
MembIT – A Tool to Calculate Solute Membrane Insertions and Deformations in Molecular Dynamics Simulations.
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- Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 5, p. 541, doi. 10.1142/S2737416523500254
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- Article
A Simulated Intermediate State for Folding and Aggregation Provides Insights into ΔN6 β<sub>2</sub>-Microglobulin Amyloidogenic Behavior.
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- PLoS Computational Biology, 2014, v. 10, n. 5, p. 1, doi. 10.1371/journal.pcbi.1003606
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- Article
Key Factors for Activated Carbon Adsorption of Pharmaceutical Compounds from Wastewaters: A Multivariate Modelling Approach.
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- Water (20734441), 2022, v. 14, n. 2, p. 166, doi. 10.3390/w14020166
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- Article
Histidine Protonation and Conformational Switching in Diphtheria Toxin Translocation Domain.
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- Toxins, 2023, v. 15, n. 7, p. 410, doi. 10.3390/toxins15070410
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- Article
In Silico Characterization of African Swine Fever Virus Nucleoprotein p10 Interaction with DNA.
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- Viruses (1999-4915), 2022, v. 14, n. 11, p. 2348, doi. 10.3390/v14112348
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- Article
Tuning the Bioactivity of Tensioactive Deoxy Glycosides to Structure: Antibacterial Activity Versus Selective Cholinesterase Inhibition Rationalized by Molecular Docking.
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- European Journal of Organic Chemistry, 2013, v. 2013, n. 8, p. 1448, doi. 10.1002/ejoc.201201520
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- Article
A Selective Direct Aldol Reaction in Aqueous Media Catalyzed byZinc–Proline.
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- European Journal of Organic Chemistry, 2005, v. 2005, n. 24, p. 5268, doi. 10.1002/ejoc.200500352
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- Article
The Lysosomotropic Activity of Hydrophobic Weak Base Drugs is Mediated via Their Intercalation into the Lysosomal Membrane.
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- Cells (2073-4409), 2020, v. 9, n. 5, p. 1082, doi. 10.3390/cells9051082
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- Article
PypKa server: online pK<sub>a</sub> predictions and biomolecular structure preparation with precomputed data from PDB and AlphaFold DB.
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- Nucleic Acids Research, 2024, v. 52, n. W1, p. W294, doi. 10.1093/nar/gkae255
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Bioactivities of Centaurium erythraea (Gentianaceae) Decoctions: Antioxidant Activity, Enzyme Inhibition and Docking Studies.
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- Molecules, 2019, v. 24, n. 20, p. 3795, doi. 10.3390/molecules24203795
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- Article
A tale of two tails: The importance of unstructured termini in the aggregation pathway of β2-microglobulin.
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- Proteins, 2017, v. 85, n. 11, p. 2045, doi. 10.1002/prot.25358
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- Article
The role of electrostatics in TrxR electron transfer mechanism: A computational approach.
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- Proteins, 2016, v. 84, n. 12, p. 1836, doi. 10.1002/prot.25166
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- Article
Multiplexed cellular profiling identifies an organoselenium compound as an inhibitor of CRM1‐mediated nuclear export.
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- Traffic, 2022, v. 23, n. 12, p. 587, doi. 10.1111/tra.12872
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- Article