Publications with the same journal as the Effect of the integration method on the accuracy and computational efficiency of free energy calculations using thermodynamic integration publication

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

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

2010

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 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