Pedro Alexandrino Fernandes
Orcid: 0000-0003-2748-4722
According to our database1,
Pedro Alexandrino Fernandes
authored at least 23 papers
between 2003 and 2024.
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Bibliography
2024
J. Chem. Inf. Model., 2024
2023
Deciphering the Catalytic Mechanism of Virginiamycin B Lyase with Multiscale Methods and Molecular Dynamics Simulations.
J. Chem. Inf. Model., October, 2023
Unraveling the Reaction Mechanism of Russell's Viper Venom Factor X Activator: A Paradigm for the Reactivity of Zinc Metalloproteinases?
J. Chem. Inf. Model., July, 2023
Engineering DszC Mutants from Transition State Macrodipole Considerations and Evolutionary Sequence Analysis.
J. Chem. Inf. Model., 2023
2022
Transmembrane Protease Serine 2 Proteolytic Cleavage of the SARS-CoV-2 Spike Protein: A Mechanistic Quantum Mechanics/Molecular Mechanics Study to Inspire the Design of New Drugs To Fight the COVID-19 Pandemic.
J. Chem. Inf. Model., 2022
Role of Enzyme and Active Site Conformational Dynamics in the Catalysis by α-Amylase Explored with QM/MM Molecular Dynamics.
J. Chem. Inf. Model., 2022
2020
A Computational and Modeling Study of the Reaction Mechanism of Staphylococcus aureus Monoglycosyltransferase Reveals New Insights on the GT51 Family of Enzymes.
J. Chem. Inf. Model., 2020
Assessing the validity of DLPNO-CCSD(T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions.
J. Comput. Chem., 2020
2017
New Parameters for Higher Accuracy in the Computation of Binding Free Energy Differences upon Alanine Scanning Mutagenesis on Protein-Protein Interfaces.
J. Chem. Inf. Model., 2017
2016
Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas.
J. Comput. Aided Mol. Des., 2016
2015
Proceedings of the 18th IEEE International Conference on Computational Science and Engineering, 2015
2013
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes.
J. Comput. Chem., 2013
2010
2009
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes.
J. Comput. Chem., 2009
Role of the variable active site residues in the function of thioredoxin family oxidoreductases.
J. Comput. Chem., 2009
2008
Mechanistic studies on the formation of glycosidase-substrate and glycosidase-inhibitor covalent intermediates.
J. Comput. Chem., 2008
2007
Theoretical studies on farnesyl transferase: Evidence for thioether product coordination to the active-site zinc sphere.
J. Comput. Chem., 2007
J. Comput. Chem., 2007
2006
J. Comput. Chem., 2006
2004
Mechanism for ribonucleotide reductase inactivation by the anticancer drug gemcitabine.
J. Comput. Chem., 2004
Theoretical study of ribonucleotide reductase mechanism-based inhibition by 2-azido-2-deoxyribonucleoside 5-diphosphates.
J. Comput. Chem., 2004
Ribonucleotide activation by enzyme ribonucleotide reductase: Understanding the role of the enzyme.
J. Comput. Chem., 2004
2003