FEUP - Publications with the same journal as the Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes publication

Response to "comment on density functional theory study of 1,2-dioxetanone decomposition in condensed phase"

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

2012

Protein-Protein Docking Dealing With the Unknown

Irina S Moreira (Author) (Other); Pedro A Fernandes (Author) (FCUP); Maria J Ramos (Author) (FCUP)

2010

Comparative Analysis of the Performance of Commonly Available Density Functionals in the Determination of Geometrical Parameters for Zinc Complexes

Sergio F Sousa (Author) (FCUP); Emanuela S Carvalho (Author) (Other); Diana M Ferreira (Author) (Other); Isabel S Tavares (Author) (Other); Pedro A Fernandes (Author) (FCUP); Maria Joao Ramos (Author) (FCUP); Jose A N F Gomes (Author) (FCUP)

2009

Scientific classification Indexing

Unified QSAR & Network-Based Computational Chemistry Approach to Antimicrobials. II. Multiple Distance and Triadic Census Analysis of Antiparasitic Drugs Complex Networks

Francisco J Prado Prado (Author) (Other); Florencio M Ubeira (Author) (Other); Fernanda Borges (Author) (FCUP); Humberto Gonzalez Diaz (Author) (Other)

2010

Scientific classification Indexing

Theoretical study of ribonucleotide reductase mechanism-based inhibition by 2 '-azido-2 '-deoxyribonucleoside 5-diphosphates

Pereira, S (Author) (Other); Fernandes, PA (Author) (FCUP); Ramos, MJ (Author) (FCUP)

2004

Scientific classification Indexing

Theoretical studies on farnesyltransferase: Evidence for thioether product coordination to the active-site zinc sphere

Sergio Filipe Sousa (Author) (Other); Pedro Alexandrino Fernandes (Author) (FCUP); Maria Joao Ramos (Author) (FCUP)

2007

Scientific classification Indexing

Theoretical Modulation of the Color of Light Emitted by Firefly Oxyluciferin

Luis Pinto Da Silva (Author) (Other); Joaquim C G E Esteves Da Silva (Author) (FCUP)

2011

Scientific classification Indexing Documents

Role of the Variable Active Site Residues in the Function of Thioredoxin Family Oxidoreductases

Alexandra T P Carvalho (Author) (Other); Pedro A Fernandes (Author) (FCUP); Marcel Swart (Author) (Other); Joost N P van Stralen (Author) (Other); Matthias M Bickelhaupt (Author) (Other); Maria J Ramos (Author) (FCUP)

2009

Scientific classification Indexing

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

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

2004

Scientific classification Indexing

QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface

Hugo R R Santos (Author) (Other); Gregori Ujaque (Author) (Other); Maria J Ramos (Author) (FCUP); Jose A N F Gomes (Author) (FCUP)

2006

Scientific classification Indexing

Protein-Protein Docking Dealing With the Unknown

Irina S. Moreira (Author) (FCUP); Pedro A. Fernandes (Author) (FCUP); Maria J. Ramos (Author) (FCUP)

2010

Scientific classification Indexing Documents

Parameters for molecular dynamics simulations of iron-sulfur proteins

Alexandra T P Carvalho (Author) (Other); Ana F S Teixeira (Author) (Other); Maria J Ramos (Author) (FCUP)

2013

Scientific classification Indexing

On the Stability of Metal-Aminoacid Complexes in Water Based on Water-Ligand Exchange Reactions and Electronic Properties: Detailed Study on Iron-Glycine Hexacoordinated Complexes

Marcos Mandado (Author) (Other); Natalia N D S Cordeiro (Author) (FCUP)

2010

Scientific classification Indexing Documents

molUP: A VMD plugin to handle QM and ONIOM calculations using the gaussian software

Fernandes, HS (Author) (Other); Ramos, MJ (Author) (FCUP); Nuno M F S A Cerqueira (Author) (FCUP)

2018

Indexing

Mechanistic Studies on the Formation of Glycosidase-Substrate and Glycosidase-Inhibitor Covalent Intermediates

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

2008

Scientific classification Indexing

Mechanism for ribonucleotide reductase inactivation by the anticancer drug gemcitabine

Pereira, S (Author) (Other); Fernandes, PA (Author) (FCUP); Ramos, MJ (Author) (FCUP)

2004

Scientific classification Indexing

Determination of the Delta pKa between the active site cysteines of thioredoxin and DsbA

Carvalho, ATP (Author) (Other); Fernandes, PA (Author) (FCUP); Ramos, MJ (Author) (FCUP)

2006

Scientific classification Indexing

Desirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles

Maykel Cruz Monteagudo (Author) (Other); Fernanda Borges (Author) (FFUP); Natalila N D S Cordeiro (Author) (FCUP)

2008

Scientific classification Indexing

Density functional theory study of 1,2-dioxetanone decomposition in condensed phase

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

2012

Scientific classification Indexing

Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systems

cruz-monteagudo, maykel (Author) (Other); gonzalez-diaz, humberto (Author) (Other); agueero-chapin, guillermin (Author) (Other); santana, lourdes (Author) (Other); borges, fernanda (Author) (FFUP); rosa dominguez, elena (Author) (Other); podda, gianni (Author) (Other); uriarte, eugenio (Author) (Other)

2007

Indexing

Publications with the same journal as the Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes publication

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Article in International Scientific Journal