Polymyxin Binding to the Bacterial Outer Membrane Reveals Cation Displacement and Increasing Membrane Curvature in Susceptible but Not in Resistant Lipopolysaccharide Chemotypes
Santos, Denys E. S, Pol-Fachin, Laércio, Lins, Roberto D, Soares, Thereza A
Published in Journal of chemical information and modeling (25.09.2017)
Published in Journal of chemical information and modeling (25.09.2017)
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Journal Article
Conformational Dynamics and Responsiveness of Weak and Strong Polyelectrolyte Brushes: Atomistic Simulations of Poly(dimethyl aminoethyl methacrylate) and Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride)
Santos, Denys E. S, Li, Danyang, Ramstedt, Madeleine, Gautrot, Julien E, Soares, Thereza A
Published in Langmuir (09.04.2019)
Published in Langmuir (09.04.2019)
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Journal Article
Exploring the Molecular Dynamics of a Lipid‑A Vesicle at the Atom Level: Morphology and Permeation Mechanism
Santos, Denys E. S., De Nicola, Antonio, dos Santos, Vinicius F., Milano, Giuseppe, Soares, Thereza A.
Published in The journal of physical chemistry. B (03.08.2023)
Published in The journal of physical chemistry. B (03.08.2023)
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Journal Article
Aggregation of Lipid A Variants: A Hybrid Particle-Field Model
De Nicola, Antonio, Soares, Thereza A., Santos, Denys E.S., Bore, Sigbjørn Løland, Sevink, G.J. Agur, Cascella, Michele, Milano, Giuseppe
Published in Biochimica et biophysica acta. General subjects (01.04.2021)
Published in Biochimica et biophysica acta. General subjects (01.04.2021)
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Journal Article
Compatibility of GROMOS-Derived Atomic Parameters for Lipopolysaccharide Membranes with the SPC/E Water Model and Alternative Long-Range Electrostatic Treatments Using Single Nonbonded Cutoff and Atom-Based Charge Schemes
Lima, Manoela, Nader, Manuela, Santos, Denys, Soares, Thereza
Published in Journal of the Brazilian Chemical Society (01.10.2019)
Published in Journal of the Brazilian Chemical Society (01.10.2019)
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Journal Article
Out of Sight, Out of Mind: The Effect of the Equilibration Protocol on the Structural Ensembles of Charged Glycolipid Bilayers
Messias, Andresa, Santos, Denys E S, Pontes, Frederico J S, Lima, Filipe S, Soares, Thereza A
Published in Molecules (Basel, Switzerland) (04.11.2020)
Published in Molecules (Basel, Switzerland) (04.11.2020)
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Journal Article
Rotational Profiler: A Fast, Automated, and Interactive Server to Derive Torsional Dihedral Potentials for Classical Molecular Simulations
Rusu, Victor H, Santos, Denys E. S, Poleto, Marcelo D, Galheigo, Marcelo M, Gomes, Antônio T. A, Verli, Hugo, Soares, Thereza A, Lins, Roberto D
Published in Journal of chemical information and modeling (28.12.2020)
Published in Journal of chemical information and modeling (28.12.2020)
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Journal Article