Santos DES - Search Results

1

Polymyxin Binding to the Bacterial Outer Membrane Reveals Cation Displacement and Increasing Membrane Curvature in Susceptible but Not in Resistant Lipopolysaccharide Chemotypes.

Santos DES, Pol-Fachin L, Lins RD, Soares TA. Santos DES, et al. J Chem Inf Model. 2017 Sep 25;57(9):2181-2193. doi: 10.1021/acs.jcim.7b00271. Epub 2017 Aug 25. J Chem Inf Model. 2017. PMID: 28805387

2

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 DES, Li D, Ramstedt M, Gautrot JE, Soares TA. Santos DES, et al. Langmuir. 2019 Apr 9;35(14):5037-5049. doi: 10.1021/acs.langmuir.8b04268. Epub 2019 Mar 26. Langmuir. 2019. PMID: 30869897

3

SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces.

Santos DES, Pontes FJS, Lins RD, Coutinho K, Soares TA. Santos DES, et al. J Chem Inf Model. 2020 Feb 24;60(2):473-484. doi: 10.1021/acs.jcim.9b00569. Epub 2019 Sep 23. J Chem Inf Model. 2020. PMID: 31508962

4

Aggregation of Lipid A Variants: A Hybrid Particle-Field Model.

De Nicola A, Soares TA, Santos DES, Bore SL, Sevink GJA, Cascella M, Milano G. De Nicola A, et al. Among authors: santos des. Biochim Biophys Acta Gen Subj. 2021 Apr;1865(4):129570. doi: 10.1016/j.bbagen.2020.129570. Epub 2020 Feb 24. Biochim Biophys Acta Gen Subj. 2021. PMID: 32105775

5

Out of Sight, Out of Mind: The Effect of the Equilibration Protocol on the Structural Ensembles of Charged Glycolipid Bilayers.

Messias A, Santos DES, Pontes FJS, Lima FS, Soares TA. Messias A, et al. Among authors: santos des. Molecules. 2020 Nov 4;25(21):5120. doi: 10.3390/molecules25215120. Molecules. 2020. PMID: 33158044 Free PMC article.

6

Rotational Profiler: A Fast, Automated, and Interactive Server to Derive Torsional Dihedral Potentials for Classical Molecular Simulations.

Rusu VH, Santos DES, Poleto MD, Galheigo MM, Gomes ATA, Verli H, Soares TA, Lins RD. Rusu VH, et al. Among authors: santos des. J Chem Inf Model. 2020 Dec 28;60(12):5923-5927. doi: 10.1021/acs.jcim.0c01168. Epub 2020 Nov 19. J Chem Inf Model. 2020. PMID: 33213140

7

The tug of war between Al³⁺ and Na⁺ for order-disorder transitions in lipid-A membranes.

Messias A, Santos DES, Pontes FJS, Soares TA. Messias A, et al. Among authors: santos des. Phys Chem Chem Phys. 2021 Jul 21;23(28):15127-15137. doi: 10.1039/d1cp02173g. Phys Chem Chem Phys. 2021. PMID: 34254086

8

Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape.

Santos DES, Coutinho K, Soares TA. Santos DES, et al. J Chem Inf Model. 2022 Oct 10;62(19):4690-4701. doi: 10.1021/acs.jcim.2c00673. Epub 2022 Aug 10. J Chem Inf Model. 2022. PMID: 35946873 Free PMC article.

9

Exploring the Molecular Dynamics of a Lipid-A Vesicle at the Atom Level: Morphology and Permeation Mechanism.

Santos DES, De Nicola A, Dos Santos VF, Milano G, Soares TA. Santos DES, et al. J Phys Chem B. 2023 Aug 3;127(30):6694-6702. doi: 10.1021/acs.jpcb.3c02848. Epub 2023 Jul 19. J Phys Chem B. 2023. PMID: 37467380 Free PMC article.

10

Effect of molecular weight and ionic strength on the formation of polyelectrolyte complexes based on poly(methacrylic acid) and chitosan.

de Vasconcelos CL, Bezerril PM, dos Santos DE, Dantas TN, Pereira MR, Fonseca JL. de Vasconcelos CL, et al. Biomacromolecules. 2006 Apr;7(4):1245-52. doi: 10.1021/bm050963w. Biomacromolecules. 2006. PMID: 16602745

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