All Stories

  1. A combined experimental and computational study of novel nanocage-based metal–organic frameworks for drug delivery

    Article • Dalton Transactions, January 2015, Royal Society of Chemistry

    Thereza A. Soares

  2. Outer Membrane Remodeling: The Structural Dynamics and Electrostatics of Rough Lipopolysaccharide Chemotypes

    Article • Journal of Chemical Theory and Computation, May 2014, American Chemical Society (ACS)

    Thereza A. Soares

  3. Modeling the electrostatic potential of asymmetric lipopolysaccharide membranes: The MEMPOT algorithm implemented in DelPhi

    Article • Journal of Computational Chemistry, May 2014, Wiley

    Thereza A. Soares

  4. Hydration, ionic valence and cross-linking propensities of cations determine the stability of lipopolysaccharide (LPS) membranes

    Article • Chemical Communications, January 2014, Royal Society of Chemistry

    Thereza A. Soares

  5. Two isoreticular metal–organic frameworks with CdSO4-like topology: selective gas sorption and drug delivery

    Article • Dalton Transactions, January 2014, Royal Society of Chemistry

    Thereza A. Soares

  6. The enzyme 3-hydroxykynurenine transaminase as potential target for 1,2,4-oxadiazoles with larvicide activity against the dengue vector Aedes aegypti

    Article • Bioorganic & Medicinal Chemistry, November 2013, Elsevier

    Thereza A. Soares

  7. Probing deep into the interaction of a fluorescent chalcone derivative and bovine serum albumin (BSA): an experimental and computational study

    Article • Organic & Biomolecular Chemistry, January 2013, Royal Society of Chemistry

    Thereza A. Soares, Professor Brenno A. D. Neto

  8. Electrostatics and flexibility drive membrane recognition and early penetration by the antimicrobial peptide dendrimer bH1

    Article • Chemical Communications, January 2013, Royal Society of Chemistry

    Thereza A. Soares

  9. De novo design of immunoreactive conformation-specific HIV-1 epitopes based on Top7 scaffold

    Article • RSC Advances, January 2013, Royal Society of Chemistry

    Thereza A. Soares

  10. A Glycam-Based Force Field for Simulations of Lipopolysaccharide Membranes: Parametrization and Validation

    Article • Journal of Chemical Theory and Computation, September 2012, American Chemical Society (ACS)

    Thereza A. Soares

  11. Metal organic frameworks for drug delivery and environmental remediation: A molecular docking approach

    Article • International Journal of Quantum Chemistry, June 2012, Wiley

    Thereza A. Soares

  12. The Effect of Temperature, Cations, and Number of Acyl Chains on the Lamellar to Non-Lamellar Transition in Lipid-A Membranes: A Microscopic View

    Article • Journal of Chemical Theory and Computation, June 2012, American Chemical Society (ACS)

    Thereza A. Soares

  13. Cytotoxicity and slow release of the anti-cancer drug doxorubicin from ZIF-8

    Article • RSC Advances, January 2012, Royal Society of Chemistry

    Thereza A. Soares

  14. Conformational Variability of Organophosphorus Hydrolase upon Soman and Paraoxon Binding

    Article • The Journal of Physical Chemistry B, December 2011, American Chemical Society (ACS)

    Thereza A. Soares

  15. Molecular basis of the structural stability of a Top7-based scaffold at extreme pH and temperature conditions

    Article • Journal of Molecular Graphics and Modelling, June 2010, Elsevier

    Thereza A. Soares

  16. The Role of Nonbonded Interactions in the Conformational Dynamics of Organophosphorous Hydrolase Adsorbed onto Functionalized Mesoporous Silica Surfaces

    Article • The Journal of Physical Chemistry B, November 2009, American Chemical Society (ACS)

    Thereza A. Soares

  17. Phospholamban Modulates the Functional Coupling between Nucleotide Domains in Ca-ATPase Oligomeric Complexes in Cardiac Sarcoplasmic Reticulum

    Article • Biochemistry, February 2009, American Chemical Society (ACS)

    Thereza A. Soares

  18. Enzyme specific activity in functionalized nanoporous supports

    Article • Nanotechnology, February 2008, Institute of Physics Publishing

    Thereza A. Soares

  19. Editorial

    Article • Journal of the Brazilian Chemical Society, January 2008, FapUNIFESP (SciELO)

    Thereza A. Soares

  20. Influence of the B-band O-antigen chain in the structure and electrostatics of the lipopolysaccharide membrane of Pseudomonas aeruginosa

    Article • Journal of the Brazilian Chemical Society, January 2008, FapUNIFESP (SciELO)

    Thereza A. Soares

  21. Molecular Dynamics of Organophosphorous Hydrolases Bound to the Nerve Agent Soman

    Article • Journal of Chemical Theory and Computation, June 2007, American Chemical Society (ACS)

    Thereza A. Soares

  22. Validation of the 53A6 GROMOS force field

    Article • European Biophysics Journal, April 2005, Springer Science + Business Media

    Thereza A. Soares, Nico F.A. van der Vegt

  23. An improved nucleic acid parameter set for the GROMOS force field

    Article • Journal of Computational Chemistry, March 2005, Wiley

    Thereza A. Soares

  24. Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínas

    Article • Química Nova, August 2004, FapUNIFESP (SciELO)

    Thereza A. Soares

  25. Alpha- and beta-polypeptides show a different stability of helical secondary structure

    Article • Tetrahedron, August 2004, Elsevier

    Thereza A. Soares

  26. Molecular dynamics studies of alanine racemase: A structural model for drug design

    Article • Biopolymers, August 2003, Wiley

    Thereza A. Soares

  27. Mulheres em ciência e tecnologia: ascensão limitada

    Article • Química Nova, April 2001, FapUNIFESP (SciELO)

    Thereza A. Soares

  28. Investigations on human immunodeficiency virus type 1 integrase/DNA binding interactions via molecular dynamics and electrostatics calculations

    Article • Pharmacology & Therapeutics, March 2000, Elsevier

    Thereza A. Soares

  29. Molecular Models to Emulate Confinement Effects on the Internal Dynamics of Organophosphorous Hydrolase

    Article • Springer Science + Business Media

    Thereza A. Soares