S. G. Estácio

发表

Robustness of atomistic Gō models in predicting native-like folding intermediates.

E I Shakhnovich, E. Shakhnovich, P. Faísca, 2012, The Journal of chemical physics.

Identification of a conserved aggregation-prone intermediate state in the folding pathways of Spc-SH3 amyloidogenic variants.

E I Shakhnovich, E. Shakhnovich, P. Faísca, 2012, Journal of molecular biology.

Energetics of tert-butoxyl addition reaction to norbornadiene: a method for estimating the pi-bond strength of a carbon-carbon double bond.

Rui C. Santos, S. G. Estácio, Paulo M. Nunes, 2009, The journal of physical chemistry. A.

Thermal unfolding simulations of NBD1 domain variants reveal structural motifs associated with the impaired folding of F508del-CFTR.

P. Faísca, S. G. Estácio, H. Martiniano, 2016, Molecular bioSystems.

ELECTRONIC PROPERTIES OF HYDROGEN BOND NETWORKS: IMPLICATIONS FOR SOLVENT EFFECTS IN POLAR LIQUIDS

B. Cabral, S. G. Estácio, P. C. D. Couto, 2008 .

The Kohn-Sham density of states and band gap of water: from small clusters to liquid water.

S. G. Estácio, B. J. Costa Cabral, P. Cabral do Couto, 2005, The Journal of chemical physics.

Energetics of Intramolecular Hydrogen Bonding in Di-substituted Benzenes by the ortho−para Method

B. Cabral, S. G. Estácio, J. M. Simoes, 2004 .

Homolytic dissociation in hydrogen-bonding liquids: energetics of the phenol O–H bond in methanol and the water O–H bond in water

B. Cabral, R. Guedes, S. G. Estácio, 2004 .

In silico strategies toward enzyme function and dynamics.

S. G. Estácio, 2012, Advances in protein chemistry and structural biology.

Calcium binding to gatekeeper residues flanking aggregation-prone segments underlies non-fibrillar amyloid traits in superoxide dismutase 1 (SOD1).

P. Faísca, C. Gomes, S. Leal, 2015, Biochimica et biophysica acta.

A Simulated Intermediate State for Folding and Aggregation Provides Insights into ΔN6 β2-Microglobulin Amyloidogenic Behavior

Diogo Vila-Viçosa, Miguel Machuqueiro, Eugene I. Shakhnovich, 2014, PLoS Comput. Biol..

A Simulated Intermediate State for Folding and Aggregation Provides Insights into Dn6 B 2 -microglobulin Amyloidogenic Behavior Funding: Pfnf and Sge Thank the Fundação Para a Ciência E a Tecnologia (fct) for Financial Support through Grants Ptdcsau-gmg/098274

E. Shakhnovich, P. Faísca, M. Machuqueiro, 2022 .

Structure‐based virtual screening toward the discovery of novel inhibitors of the DNA repair activity of the human apurinic/apyrimidinic endonuclease 1

F. Antunes, R. Guedes, S. G. Estácio, 2016, Chemical biology & drug design.

Assessing the Effect of Loop Mutations in the Folding Space of β2-Microglobulin with Molecular Dynamics Simulations

E. Shakhnovich, P. Faísca, S. G. Estácio, 2013, International journal of molecular sciences.

Characterizing the Dynamics and Ligand-Specific Interactions in the Human Leukocyte Elastase through Molecular Dynamics Simulations

Sílvia G. Estácio, Rui Moreira, Rita C. Guedes, 2011, J. Chem. Inf. Model..

Calcium binding to gatekeeper residues flanking aggregation-prone segments underlies non-fibrillar amyloid traits in superoxide dismutase 1 (SOD1).

P. Faísca, C. Gomes, S. Leal, 2015, Biochimica et Biophysica Acta.

A Simulated Intermediate State for Folding and Aggregation Provides Insights into Δ N 6 β 2-Microglobulin Amyloidogenic Behavior

E. Shakhnovich, P. Faísca, M. Machuqueiro, 2014 .