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Pedro Alexandrino Fernandes
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2020 – today
- 2024
- [j22]Pedro Ferreira
, Rui P. P. Neves
, Filipa P. Miranda, Ana V. Cunha
, Remco W. A. Havenith
, Maria João Ramos
, Pedro Alexandrino Fernandes
:
DszA Catalyzes C-S Bond Cleavage through N5-Hydroperoxyl Formation. J. Chem. Inf. Model. 64(10): 4218-4230 (2024) - 2023
- [j21]Rui P. P. Neves
, Maria João Ramos
, Pedro Alexandrino Fernandes
:
Engineering DszC Mutants from Transition State Macrodipole Considerations and Evolutionary Sequence Analysis. J. Chem. Inf. Model. 63(1): 20-26 (2023) - [j20]Juliana Castro-Amorim
, Ana Oliveira
, Ashis K. Mukherjee
, Maria João Ramos
, Pedro Alexandrino Fernandes
:
Unraveling the Reaction Mechanism of Russell's Viper Venom Factor X Activator: A Paradigm for the Reactivity of Zinc Metalloproteinases? J. Chem. Inf. Model. 63(13): 4056-4069 (2023) - [j19]João T. S. Coimbra
, Pedro Alexandrino Fernandes
, Maria João Ramos
:
Deciphering the Catalytic Mechanism of Virginiamycin B Lyase with Multiscale Methods and Molecular Dynamics Simulations. J. Chem. Inf. Model. 63(20): 6354-6365 (2023) - 2022
- [j18]Luís M. C. Teixeira
, João T. S. Coimbra
, Maria João Ramos
, Pedro Alexandrino Fernandes
:
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. 62(10): 2510-2521 (2022) - [j17]Rui P. P. Neves
, Pedro Alexandrino Fernandes
, Maria João Ramos
:
Role of Enzyme and Active Site Conformational Dynamics in the Catalysis by α-Amylase Explored with QM/MM Molecular Dynamics. J. Chem. Inf. Model. 62(15): 3638-3650 (2022) - 2020
- [j16]Pedro Paiva
, Maria João Ramos
, Pedro Alexandrino Fernandes
:
Assessing the validity of DLPNO-CCSD(T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions. J. Comput. Chem. 41(29): 2459-2468 (2020) - [j15]Kenneth Goossens
, Rui P. P. Neves
, Pedro Alexandrino Fernandes
, Hans De Winter
:
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. 60(11): 5513-5528 (2020)
2010 – 2019
- 2017
- [j14]Inês C. M. Simões
, Inês P. D. Costa, João T. S. Coimbra
, Maria João Ramos
, Pedro Alexandrino Fernandes:
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. 57(1): 60-72 (2017) - 2016
- [j13]Diogo Santos-Martins
, Pedro Alexandrino Fernandes, Maria João Ramos
:
Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas. J. Comput. Aided Mol. Des. 30(11): 1079-1086 (2016) - 2015
- [c1]Diogo Santos
, Pedro Alexandrino Fernandes, Henrique Lopes Cardoso
, Eugénio C. Oliveira
:
A Weighted Constraint Optimization Approach to the Nurse Scheduling Problem. CSE 2015: 233-239 - 2013
- [j12]Sérgio Filipe Sousa, Gaspar R. P. Pinto
, António J. M. Ribeiro
, João T. S. Coimbra
, Pedro Alexandrino Fernandes, Maria João Ramos
:
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes. J. Comput. Chem. 34(24): 2079-2090 (2013) - 2010
- [j11]Irina S. Moreira
, Pedro Alexandrino Fernandes, Maria João Ramos
:
Protein-protein docking dealing with the unknown. J. Comput. Chem. 31(2): 317-342 (2010)
2000 – 2009
- 2009
- [j10]Alexandra T. P. Carvalho
, Pedro Alexandrino Fernandes, Marcel Swart
, Joost N. P. Van Stralen, Friedrich Matthias Bickelhaupt
, Maria João Ramos
:
Role of the variable active site residues in the function of thioredoxin family oxidoreductases. J. Comput. Chem. 30(5): 710-724 (2009) - [j9]Sérgio Filipe Sousa, Emanuela S. Carvalho, Diana M. Ferreira, Isabel S. Tavares, Pedro Alexandrino Fernandes, Maria João Ramos
, José A. N. F. Gomes:
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes. J. Comput. Chem. 30(16): 2752-2763 (2009) - 2008
- [j8]Natércia F. Brás, Sara A. Moura-Tamames, Pedro Alexandrino Fernandes, Maria João Ramos
:
Mechanistic studies on the formation of glycosidase-substrate and glycosidase-inhibitor covalent intermediates. J. Comput. Chem. 29(15): 2565-2574 (2008) - 2007
- [j7]Irina S. Moreira
, Pedro Alexandrino Fernandes, Maria João Ramos
:
Computational alanine scanning mutagenesis - An improved methodological approach. J. Comput. Chem. 28(3): 644-654 (2007) - [j6]Sérgio Filipe Sousa, Pedro Alexandrino Fernandes, Maria João Ramos
:
Theoretical studies on farnesyl transferase: Evidence for thioether product coordination to the active-site zinc sphere. J. Comput. Chem. 28(7): 1160-1168 (2007) - 2006
- [j5]Alexandra T. P. Carvalho
, Pedro Alexandrino Fernandes, Maria João Ramos
:
Determination of the pKa between the active site cysteines of thioredoxin and DsbA. J. Comput. Chem. 27(8): 966-975 (2006) - 2004
- [j4]Susana Pereira
, Pedro Alexandrino Fernandes, Maria João Ramos
:
Theoretical study of ribonucleotide reductase mechanism-based inhibition by 2-azido-2-deoxyribonucleoside 5-diphosphates. J. Comput. Chem. 25(2): 227-237 (2004) - [j3]Susana Pereira
, Pedro Alexandrino Fernandes, Maria João Ramos
:
Mechanism for ribonucleotide reductase inactivation by the anticancer drug gemcitabine. J. Comput. Chem. 25(10): 1286-1294 (2004) - [j2]Nuno M. F. S. A. Cerqueira
, Pedro Alexandrino Fernandes, Leif A. Eriksson, Maria João Ramos
:
Ribonucleotide activation by enzyme ribonucleotide reductase: Understanding the role of the enzyme. J. Comput. Chem. 25(16): 2031-2037 (2004) - 2003
- [j1]Pedro Alexandrino Fernandes, Alexandra T. P. Carvalho
, A. T. Marques, A. L. F. Pereira, A. P. S. Madeira, Ana Sofia P. Ribeiro
, A. F. R. Carvalho, E. T. A. Ricardo, F. J. V. Pinto, H. A. Santos
, H. D. G. Mangericão, H. M. Martins, H. D. B. Pinto, Hugo R. R. Santos
, Irina S. Moreira
, M. J. V. Azeredo, R. P. S. Abreu, R. M. S. Oliveira, Sergio F. Sousa
, R. J. A. M. Silva, Z. S. Mourão, Maria João Ramos
:
New designs for MRI contrast agents. J. Comput. Aided Mol. Des. 17(7): 463-473 (2003)
Coauthor Index
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last updated on 2024-08-05 21:19 CEST by the dblp team
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