| Energetics of Intramolecular Hydrogen Bonding in Di-substituted Benzenes by the ortho− para Method SG Estácio, P Cabral do Couto, BJ Costa Cabral, ME Minas da Piedade, ... The Journal of Physical Chemistry A 108 (49), 10834-10843, 2004 | 102 | 2004 |
| The Kohn-Sham density of states and band gap of water: From small clusters to liquid water P Cabral do Couto, SG Estácio, BJ Costa Cabral The Journal of chemical physics 123 (5), 2005 | 79 | 2005 |
| Identification of a conserved aggregation-prone intermediate state in the folding pathways of Spc-SH3 amyloidogenic variants H Krobath, SG Estácio, PFN Faísca, EI Shakhnovich Journal of molecular biology 422 (5), 705-722, 2012 | 45 | 2012 |
| A Simulated Intermediate State for Folding and Aggregation Provides Insights into ΔN6 β2-Microglobulin Amyloidogenic Behavior SG Estácio, H Krobath, D Vila-Viçosa, M Machuqueiro, EI Shakhnovich, ... PLoS computational biology 10 (5), e1003606, 2014 | 37 | 2014 |
| Robustness of atomistic Gō models in predicting native-like folding intermediates SG Estácio, CS Fernandes, H Krobath, PFN Faísca, EI Shakhnovich The Journal of chemical physics 137 (8), 2012 | 29 | 2012 |
| Born–Oppenheimer molecular dynamics of phenol in a water cluster SG Estácio, BJC Cabral Chemical Physics Letters 456 (4-6), 170-175, 2008 | 20 | 2008 |
| Calcium binding to gatekeeper residues flanking aggregation-prone segments underlies non-fibrillar amyloid traits in superoxide dismutase 1 (SOD1) SG Estácio, SS Leal, JS Cristóvão, PFN Faísca, CM Gomes Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1854 (2), 118-126, 2015 | 19 | 2015 |
| Assessing the Effect of Loop Mutations in the Folding Space of β2-Microglobulin with Molecular Dynamics Simulations SG Estácio, EI Shakhnovich, PFN Faísca International journal of molecular sciences 14 (9), 17256-17278, 2013 | 18 | 2013 |
| Thermal unfolding simulations of NBD1 domain variants reveal structural motifs associated with the impaired folding of F508del-CFTR SG Estacio, HFMC Martiniano, PFN Faisca Molecular BioSystems 12 (9), 2834-2848, 2016 | 15 | 2016 |
| C− H Bond Dissociation Enthalpies in Norbornane. An Experimental and Computational Study PM Nunes, SG Estácio, GT Lopes, BJ Costa Cabral, ... Organic Letters 10 (8), 1613-1616, 2008 | 15 | 2008 |
| Structure‐based virtual screening toward the discovery of novel inhibitors of the DNA repair activity of the human apurinic/apyrimidinic endonuclease 1 PS Guerreiro, SG Estácio, F Antunes, AS Fernandes, PF Pinheiro, ... Chemical Biology & Drug Design 88 (6), 915-925, 2016 | 13 | 2016 |
| Reaction of para-hydroxy-substituted diphenylmethanes with tert-butoxy radical CF Correia, RMB dos Santos, SG Estácio, JP Telo, BJC Cabral, ... ChemPhysChem 5 (8), 1217-1220, 2004 | 12 | 2004 |
| Characterizing the dynamics and ligand-specific interactions in the human leukocyte elastase through molecular dynamics simulations SG Estacio, R Moreira, RC Guedes Journal of chemical information and modeling 51 (7), 1690-1702, 2011 | 10 | 2011 |
| Homolytic dissociation in hydrogen-bonding liquids: energetics of the phenol O–H bond in methanol and the water O–H bond in water SG Estacio, PC Couto, RC Guedes, BJC Cabral, JAM Simões Theoretical Chemistry Accounts 112, 282-289, 2004 | 9 | 2004 |
| Energetics of tert-Butoxyl Addition Reaction to Norbornadiene: A Method for Estimating the π-Bond Strength of a Carbon−Carbon Double Bond PM Nunes, SG Estacio, GT Lopes, F Agapito, RC Santos, BJ Costa Cabral, ... The Journal of Physical Chemistry A 113 (23), 6524-6530, 2009 | 7 | 2009 |
| In silico strategies toward enzyme function and dynamics SG Estacio Advances in Protein Chemistry and Structural Biology 87, 249-292, 2012 | 5 | 2012 |
| Electronic properties of hydrogen bond networks: Implications for solvent effects in polar liquids S Gomes EstÁcio, HFMC Martiniano, P Cabral Do Couto, ... Solvation Effects on Molecules and Biomolecules: Computational Methods and …, 2008 | 2 | 2008 |
| An Interview with Sir Harold Kroto PFN Faísca, S Estácio Europhysics News 38 (3), 28-31, 2007 | 2 | 2007 |
| Ligações de hidrogénio: estudo de alguns aspectos energéticos, electrónicos e dinâmicos por primeiros príncipios SG Estácio | 1 | 2008 |
| A Simulated Intermediate State for Folding and Aggregation Provides SG Estácio, H Krobath, D Vila-Viçosa, M Machuqueiro, EI Shakhnovich | | 2014 |
