Publications

Understanding the Mechanism for Ribonucleotide Reductase Inactivation by 2 '-Deoxy-2 '-methylenecytidine-5 '-diphosphate

Perez, MAS (Author) (Other); Fernandes, PA (Author) (FCUP); Ramos, MJ (Author) (FCUP)

2010

The Catalytic Mechanism of RNA Polymerase II

Alexandra T P Carvalho (Author) (Other); Pedro A Fernandes (Author) (FCUP); Maria J Ramos (Author) (FCUP)

2011

The Accuracy of Density Functional Theory in the Description of Cation-pi and pi-Hydrogen Bond Interactions

Ana Rute Neves (Author) (Other); Pedro Alexandrino Fernandes (Author) (FCUP); Maria Joao Ramos (Author) (FCUP)

2011

Revisiting Partition in Hydrated Bilayer Systems

Coimbra, JTS (Author) (Other); Pedro A Fernandes (Author) (FCUP); Ramos, MJ (Author) (FCUP)

2017

QM/MM Studies on the β-Galactosidase Catalytic Mechanism: Hydrolysis and Transglycosylation Reactions

Natércia F.Braz (Author) (FCUP); Pedro A. Fernandes (Author) (FCUP); Maria J. Ramos (Author) (FCUP)

2010

QM/MM Studies on the beta-Galactosidase Catalytic Mechanism: Hydrolysis and Transglycosylation Reactions

Natercia F Bras (Author) (Other); Pedro A Fernandes (Author) (FCUP); Maria J Ramos (Author) (FCUP)

2010

Prediction of Solvation Free Energies with Thermodynamic Integration Using the General Amber Force Field

Silvia A Martins (Author) (Other); Sergio F Sousa (Author) (Other); Maria Joao Ramos (Author) (FCUP); Pedro A Fernandes (Author) (FCUP)

2014

Parametrization of Molybdenum Cofactors for the AMBER Force Field

Ferreira, P (Author) (Other); Nuno M F S A Cerqueira (Author) (FCUP); Natercia F Bras (Author) (FCUP); Pedro A Fernandes (Author) (FCUP); Ramos, MJ (Author) (FCUP)

2018

Parameters for Molecular Dynamics Simulations of Manganese-Containing Metalloproteins

Rui P P Neves (Author) (Other); Sergio F Sousa (Author) (FCUP); Pedro A Fernandes (Author) (FCUP); Maria J Ramos (Author) (FCUP)

2013

On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces

Jose L C Fajin (Author) (FCUP); Natalia N D S Cordeiro (Author) (FCUP); Jose R B Gomes (Author) (Other); Francesc Illas (Author) (Other)

2012

Influence of Frozen Residues on the Exploration of the PES of Enzyme Reaction Mechanisms

Calixto, AR (Author) (Other); Ramos, MJ (Author) (FCUP); Pedro A Fernandes (Author) (FCUP)

2017

Improving Vibrational Mode Interpretation Using Bayesian Regression

Teixeira, F (Author) (Other); Natalia N D S Cordeiro (Author) (FCUP)

2019

GADDLE maps: general algorithm for discrete object deformations based on local exchange maps

J. M. Otero-Mato (Author) (Other); Hadrián Campos (Author) (Other); M. Calvelo (Author) (Other); R. García-Fandino (Author) (Other); L. J. Gallego (Author) (Other); A. Pineiro (Author) (Other); L. M. Varela (Author) (Other)

2018

Establishing the Catalytic Mechanism of Human Pancreatic alpha-Amylase with QM/MM Methods

Gaspar P Pinto (Author) (Other); Natercia F Bras (Author) (Other); Marta A S Perez (Author) (Other); Pedro A Fernandes (Author) (FCUP); Nino Russo (Author) (Other); Maria J Ramos (Author) (FCUP); Marirosa Toscano (Author) (Other)

2015

Effect of the integration method on the accuracy and computational efficiency of free energy calculations using thermodynamic integration

Miguel Jorge (Author) (FEUP); Nuno M. Garrido (Author) (FEUP); António J. Queimada (Author) (FEUP); Ioannis G. Economou (Author) (FEUP); Eugénia A. Macedo (Author) (FEUP)

2010

Effect of the Exchange-Correlation Potential on the Transferability of Bronsted-Evans-Polanyi Relationships in Heterogeneous Catalysis

Jose L C Fajin (Author) (FCUP); Vines, F (Author) (Other); Natalia N D S Cordeiro (Author) (FCUP); Illas, F (Author) (Other); Gomes, JRB (Author) (Other)

2016

Computational Studies of the Luciferase Light-Emitting Product: Oxyluciferin

da silva, lp (Author) (Other); da silva, jcge (Author) (FCUP)

2011

Computational Mechanistic Studies Addressed to the Transimination Reaction Present in All Pyridoxal 5 '-Phosphate-Requiring Enzymes

Cerqueira, NMFSA (Author) (FCUP); Fernandes, PA (Author) (FCUP); Ramos, MJ (Author) (FCUP)

2011

Computational Alanine Scanning Mutagenesis: MM-PBSA vs TI

Silvia A Martins (Author) (Other); Marta A S Perez (Author) (Other); Irina S Moreira (Author) (Other); Sergio F Sousa (Author) (FCUP); Ramos, MJ (Author) (FCUP); Fernandes, PA (Author) (FCUP)

2013