Denise Steiner

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Deriving structural information about a protein from NMR experimental data is still a non-trivial challenge to computational biochemistry. This is because of the low ratio of the number of independent observables to the number of molecular degrees of freedom, the approximations involved in the different relationships between particular observable quantities(More)
An understanding at the atomic level of the driving forces of inhibitor binding to the protein plasmepsin (PM) II would be of interest to the development of drugs against malaria. To this end, three state of the art computational techniques to compute relative free energies-thermodynamic integration (TI), Hamiltonian replica-exchange (H-RE) TI, and(More)
BACKGROUND Acne is a common disease in adolescents, but there are no epidemiological data for acne in Brazil. OBJECTIVES To estimate the prevalence and degree of acne in adolescents from Sao Paulo and study socio-demographic factors, family history and lifestyle, associated with the disease. METHODS Cross-sectional study with 452 adolescents aged(More)
Brazil is a country of continental dimensions with a large heterogeneity of climates and massive mixing of the population. Almost the entire national territory is located between the Equator and the Tropic of Capricorn, and the Earth axial tilt to the south certainly makes Brazil one of the countries of the world with greater extent of land in proximity to(More)
2011 dedicated to my family " Mathematics may be hard, but to make things really disgusting you need a computer. " Anonymous Acknowledgements First of all I would like to thank my supervisor Wilfred F. van Gunsteren for giving me the possibility to do my PhD in his group. Because of his excellent leadership skills it was a great pleasure to work in this(More)
Free energy calculations are described for the small copper-containing redox protein Azurin from Pseudomonas aeruginosa. A thermodynamic cycle connecting the reduced and oxidized states at pH 5 and pH 9 is considered, allowing for an assessment of convergence in terms of hysteresis and cycle closure. Previously published thermodynamic integration (TI) data(More)
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