Pedro Alexandrino Fernandes

发表

Pedro Alexandrino Fernandes, Alexandra T. P. Carvalho, A. T. Marques, 2003, J. Comput. Aided Mol. Des..

Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas

Pedro Alexandrino Fernandes, Maria João Ramos, Diogo Santos-Martins, 2016, Journal of Computer-Aided Molecular Design.

Computational enzymatic catalysis--clarifying enzymatic mechanisms with the help of computers.

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2012, Physical chemistry chemical physics : PCCP.

Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes

Pedro Alexandrino Fernandes, Maria João Ramos, José A. N. F. Gomes, 2009, J. Comput. Chem..

Mechanistic studies on the formation of glycosidase‐substrate and glycosidase‐inhibitor covalent intermediates

Pedro Alexandrino Fernandes, Maria João Ramos, Natércia F. Brás, 2008, J. Comput. Chem..

Role of the variable active site residues in the function of thioredoxin family oxidoreductases

Pedro Alexandrino Fernandes, Alexandra T. P. Carvalho, Maria João Ramos, 2009, J. Comput. Chem..

Theoretical study of ribonucleotide reductase mechanism‐based inhibition by 2′‐azido‐2′‐deoxyribonucleoside 5′‐diphosphates

Pedro Alexandrino Fernandes, Maria João Ramos, Susana Pereira, 2004, J. Comput. Chem..

Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2009, J. Comput. Chem..

A Weighted Constraint Optimization Approach to the Nurse Scheduling Problem

Eugénio C. Oliveira, Henrique Lopes Cardoso, Pedro Alexandrino Fernandes, 2015, 2015 IEEE 18th International Conference on Computational Science and Engineering.

New Parameters for Higher Accuracy in the Computation of Binding Free Energy Differences upon Alanine Scanning Mutagenesis on Protein-Protein Interfaces

Pedro Alexandrino Fernandes, Maria João Ramos, João T. S. Coimbra, 2017, J. Chem. Inf. Model..

Computational alanine scanning mutagenesis—An improved methodological approach

Pedro Alexandrino Fernandes, Irina S. Moreira, Maria João Ramos, 2007, J. Comput. Chem..

Protein–protein docking dealing with the unknown

Pedro Alexandrino Fernandes, Irina S. Moreira, Maria João Ramos, 2009, J. Comput. Chem..

Protein–ligand docking: Current status and future challenges

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2006, Proteins.

Theoretical studies on farnesyl transferase: Evidence for thioether product coordination to the active‐site zinc sphere

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2007, J. Comput. Chem..

Determination of the ΔpKa between the active site cysteines of thioredoxin and DsbA

Pedro Alexandrino Fernandes, Alexandra T. P. Carvalho, Maria João Ramos, 2006, J. Comput. Chem..

Unraveling the mechanism of the farnesyltransferase enzyme

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2004, JBIC Journal of Biological Inorganic Chemistry.

General performance of density functionals.

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2007, The journal of physical chemistry. A.

Computational studies on class I ribonucleotide reductase: understanding the mechanisms of action and inhibition of a cornerstone enzyme for the treatment of cancer

Pedro Alexandrino Fernandes, Maria João Ramos, Susana Pereira, 2005, European Biophysics Journal.

Molecular dynamics simulations on the critical states of the farnesyltransferase enzyme.

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2009, Bioorganic & medicinal chemistry.

Detailed atomistic analysis of the HIV-1 protease interface.

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2011, The journal of physical chemistry. B.

Theoretical study on the inhibition of ribonucleotide reductase by 2'-mercapto-2'-deoxyribonucleoside-5'-diphosphates.

Pedro Alexandrino Fernandes, Maria João Ramos, Susana Pereira, 2005, Journal of the American Chemical Society.

Molecular determinants of ligand specificity in family 11 carbohydrate binding modules – an NMR, X‐ray crystallography and computational chemistry approach

Pedro Alexandrino Fernandes, Maria João Ramos, Nuno M F S A Cerqueira, 2008, The FEBS journal.

Ribonucleotide activation by enzyme ribonucleotide reductase: Understanding the role of the enzyme

Pedro Alexandrino Fernandes, Maria João Ramos, Nuno M F S A Cerqueira, 2004, Journal of computational chemistry.

Dehydration of ribonucleotides catalyzed by ribonucleotide reductase: the role of the enzyme.

Pedro Alexandrino Fernandes, Maria João Ramos, Nuno M F S A Cerqueira, 2006, Biophysical journal.

Are hot-spots occluded from water?

Pedro Alexandrino Fernandes, Maria João Ramos, Irina Sousa Moreira, 2014, Journal of biomolecular structure & dynamics.

Theoretical studies on farnesyltransferase: The distances paradox explained

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2006, Proteins.

Theoretical studies on the mode of inhibition of ribonucleotide reductase by 2'-substituted substrate analogues.

Pedro Alexandrino Fernandes, Maria João Ramos, 2003, Chemistry.

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

Pedro Alexandrino Fernandes, Maria João Ramos, Ana Rute Neves, 2011, Journal of chemical theory and computation.

Theoretical studies on the mechanism of inhibition of Ribonucleotide Reductase by (E)-2'-Fluoromethylene-2'-deoxycitidine-5'-diphosphate.

Pedro Alexandrino Fernandes, Maria João Ramos, P. Fernandes, 2003, Journal of the American Chemical Society.

The search for the mechanism of the reaction catalyzed by farnesyltransferase.

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2009, Chemistry.

Comparative assessment of theoretical methods for the determination of geometrical properties in biological zinc complexes.

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2007, The journal of physical chemistry. B.

Analysis of zinc‐ligand bond lengths in metalloproteins: Trends and patterns

Pedro Alexandrino Fernandes, Maria João Ramos, Sérgio Filipe Sousa, 2007, Proteins.