Identification of a Conserved Aggregation-Prone Intermediate State in the Folding Pathways of Spc-SH3 Amyloidogenic Variants von Krobath, H., Estácio, S.G., Faísca, P.F.N., Shakhnovich, E.I.

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Robustness of atomistic Gō models in predicting native-like folding intermediates von Estácio, S G, Fernandes, C S, Krobath, H, Faísca, P F N, Shakhnovich, E I

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The Kohn-Sham density of states and band gap of water: From small clusters to liquid water von Cabral do Couto, P., Estácio, S. G., Costa Cabral, B. J.

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Energetics of Intramolecular Hydrogen Bonding in Di-substituted Benzenes by the ortho−para Method von Estácio, Sílvia G, Cabral do Couto, P, Costa Cabral, Benedito J, Minas da Piedade, Manuel E, Martinho Simões, José A

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Homolytic dissociation in hydrogen-bonding liquids: energetics of the phenol O?H bond in methanol and the water O?H bond in water von Est cio, S. G., Couto, P. Cabral do, Guedes, R. C., Cabral, B. J. Costa, Sim es, J. A. Martinho

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Reaction of para-Hydroxy-Substituted Diphenylmethanes with tert-Butoxy Radical von Correia, Catarina F., Borges dos Santos, Rui M., Estácio, Sílvia G., Telo, João P., Costa Cabral, Benedito J., Martinho Simões, José A.

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A simulated intermediate state for folding and aggregation provides insights into ΔN6 β2-microglobulin amyloidogenic behavior von Estácio, Sílvia G, Krobath, Heinrich, Vila-Viçosa, Diogo, Machuqueiro, Miguel, Shakhnovich, Eugene I, Faísca, Patrícia F N

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Characterizing the Dynamics and Ligand-Specific Interactions in the Human Leukocyte Elastase through Molecular Dynamics Simulations von Estácio, Sílvia G, Moreira, Rui, Guedes, Rita C

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Structure-based virtual screening toward the discovery of novel inhibitors of the DNA repair activity of the human apurinic/apyrimidinic endonuclease 1 von Guerreiro, Patrícia S., Estácio, Sílvia G., Antunes, Fernando, Fernandes, Ana S., Pinheiro, Pedro F., Costa, João G., Castro, Matilde, Miranda, Joana P., Guedes, Rita C., Oliveira, Nuno G.

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Assessing the effect of loop mutations in the folding space of β2-microglobulin with molecular dynamics simulations von Estácio, Sílvia G, Shakhnovich, Eugene I, Faísca, Patrícia F N

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Effects of the latest drought on the alluvial aquifer of a semiarid region in northeastern Brazil von da S. Alves, Rafaela, Linhares, Samiramisthaís S., Möbus, Gilberto, Gasmi, Hela, Martins, Eduardo S. P. R., Rocha, Renan V., Estácio, Alyson B. S.

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Calcium binding to gatekeeper residues flanking aggregation-prone segments underlies non-fibrillar amyloid traits in superoxide dismutase 1 (SOD1) von Estácio, Sílvia G., Leal, Sónia S., Cristóvão, Joana S., Faísca, Patrícia F.N., Gomes, Cláudio M.

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Thermal unfolding simulations of NBD1 domain variants reveal structural motifs associated with the impaired folding of F508del-CFTR von Estácio, Sílvia G, Martiniano, Hugo F. M. C, Faísca, Patrícia F. N

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Energetics of tert-Butoxyl Addition Reaction to Norbornadiene: A Method for Estimating the π-Bond Strength of a Carbon−Carbon Double Bond von Nunes, Paulo M, Estácio, Sílvia G, Lopes, Gustavo T, Agapito, Filipe, Santos, Rui C, Costa Cabral, Benedito J, Borges dos Santos, Rui M, Martinho Simões, José A

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Change in Albuminuria and GFR Slope as Joint Surrogate End Points for Kidney Failure: Implications for Phase 2 Clinical Trials in CKD von Heerspink, Hiddo J L, Inker, Lesley A, Tighiouart, Hocine, Collier, Willem H, Haaland, Benjamin, Luo, Jiyu, Appel, Gerald B, Chan, Tak Mao, Estacio, Raymond O, Fervenza, Fernando, Floege, Jürgen, Imai, Enyu, Jafar, Tazeen H, Lewis, Julia B, Kam-Tao Li, Philip, Locatelli, Francesco, Maes, Bart D, Perna, Annalisa, Perrone, Ronald D, Praga, Manuel, Schena, Francesco P, Wanner, Christoph, Xie, Di, Greene, Tom

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Assessing the Effect of Loop Mutations in the Folding Space of β2-Microglobulin with Molecular Dynamics Simulations von Estácio, Sílvia G, Shakhnovich, Eugene I, Faísca, Patrícia F. N

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A Simulated Intermediate State for Folding and Aggregation Provides Insights into [delta]N6 [beta]2-Microglobulin Amyloidogenic Behavior: e1003606 von Estácio, Sílvia G, Krobath, Heinrich, Vila-Viçosa, Diogo, Machuqueiro, Miguel, Shakhnovich, Eugene I, Faísca, Patrícia FN

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A Simulated Intermediate State for Folding and Aggregation Provides Insights into ΔN6 β2-Microglobulin Amyloidogenic Behavior von Estácio, Sílvia G, Krobath, Heinrich, Vila-Viçosa, Diogo, Machuqueiro, Miguel, Shakhnovich, Eugene I, Faísca, Patrícia F. N

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In Silico Strategies Toward Enzyme Function and Dynamics von Estácio, Sílvia G.

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C−H Bond Dissociation Enthalpies in Norbornane. An Experimental and Computational Study von Nunes, Paulo M, Estácio, Sílvia G, Lopes, Gustavo T, Costa Cabral, Benedito J, Borges dos Santos, Rui M, Martinho Simões, José A

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