Publicações

Alexandre R. F. Carvalho, André T. Puga, André Melo

Exact and Effective Pair-Wise Potential for Protein-Ligand Interactions Obtained from a Semiempirical Energy Partition

International Journal of Molecular Sciences, Vol.9,
Pages 1652-1664, 2008

Rute da Fonseca, André Melo, Agostinho Antunes, Maria João Ramos

Structural divergence and adaptive evolution in mammalian cytochromes P450 2C

Gene, Vol.387,
Pages 58, 2007

Rute da Fonseca, André Melo, Francesco Iori, Maria Cristina Menziani, Maria João Ramos

Molecular interactions between human cytochrome P450 1A2 its flavone derivatives inhibitors

Medicinal Chemistry, Vol.2,
Pages 401, 2006

André Melo, António J. I. Alfaia, João C. R. Reis, António. R. T. Calado

Unusual Solvent Effect on a SN2 Reaction. A Quantum Mechanical and Kinetic Study of the Menshutkin Reaction Between 2-Amino-1-methylbenzimidazole and Iodomethane in the Gas Phase and in Acetonitrile

Journal of Physical Chemistry B, Vol.110,
Pages 1877, 2006

Rute da Fonseca, Michele Marini, André Melo, Maria Cristina Menziani, Maria João Ramos

Computational insight into anti-mutagenic properties of CYP1A flavonoid ligands

Medicinal Chemistry, Vol.1,
Pages 355-360, 2005

Alexandre R. F. Carvalho, André Melo

Energy Partitioning in Association Processes

International Journal of Quantum Chemistry, Vol.104,
Pages 240-248, 2005

Maria J. Ramos, Alexandre L. Magalhães, André Melo, Pedro Alexandrino Fernandes

Foreward

Journal of Molecular Structure (Theochem), Vol.729,
Pages vii, 2005

Marco A. C. Preto, André Melo, Hernani L. S. Maia, Thomas Mavromoustakos, Maria João Ramos

“Molecular Dynamics Simulations of Angiotensin II in Aqueous and Dimethyl Sulfoxide Environments

J. Phys. Chem. B, Vol.109,
Pages 17743-17751, 2005

Marco A. C. Preto, André Melo, Hernâni L. S. Lopes, Maria João Ramos

Molecular modelling of angiotensin II in different environments

MGMS International Meeting 2005
Dublin, Irlanda,
Setembro 2005

Pedro Alexandrino Fernandes, André Melo, Maria João Ramos

Modelling chemical and biological systems. A successful course for undergraduates

Journal of Chemical Education, Vol.81,
Pages 72-75, 2004

Alexandre R. F. Carvalho, André Melo

Natural inhibitors of proteases – pharmacological target for destabilization/stabilization of protease/inhibitor complex

Fundamental & Clinical Pharmacology, Vol.18,
Nr.(S1), Pages 79, 2004

André Melo

Química Computacional

Porto,
Departamento de Química, Faculdade de Ciências da Universidade do Porto, 2004

Nuno Mateus, Elisabete Carvalho, Alexandre R. F. Carvalho, André Melo, Ana M. González-Paramás, Celestino Santos-Buelga, Artur M. S. Silva, Victor A. P. Freitas

Isolation and Structural Characterization of New Acylated Anthocyanin-Vinyl-Flavanol Pigments Occurring in Aging Red Wines

Journal of Agricultural and Food Chemistry,, Vol. 51,
Pages 277-282, 2003

Rute da Fonseca, Maria Cristina Menziani, André Melo, Maria João Ramos

Modelling the metabolic action of human and rat CYP1A2 and its relationship with the carcinogenicity of heterocyclic amines

Molecular Physics, Vol.101,
Pages 2731-2747, 2003

Marco A. C. Preto, André Melo, Susana P. G. Costa, Hernani L. S. Maia, Maria João Ramos

Parametrization of synthetic aminoacids

Journal of Physical Chemistry B, Vol.107,
Pages 14556-14562, 2003

André Melo, Maria João Ramos

Theoretical study of the amino acid interactions in the binding region of the trypsin-pancreatica trypsin inhibitor complex

Journal of Molecular Structure (Theochem), Vol.580,
Pages 251-262, 2002

Marco A. C. Preto, André Melo, Susana P. G. Costa, Hernani L. S. Maia, Maria João Ramos

Modelling bioactive peptides with inclusion of synthetic amino acids

Proceedings 27th. European Peptide Symposium
Pages 860-861, 2002

Elsa S. Henriques, Welly B. Floriano, Nathalie Reuter, André Melo, David Brown, Jose A. N. F. Gomes, Bernard Maigret, Marco A. C. Nascimento, Maria João Ramos

The search for a new model structure of B-factor XIIa

Journal of Computer-Aided Molecular Design, Vol.15,
Pages 309-322, 2001

Maria João Ramos, André Melo, Elsa S. Henriques

Modelling enzyme-ligand interactions

Theoretical biochemistry - processes and properties of biological systems
Vol.9, L. A. Eriksson (Editor), Elsevier, Amsterdam,
Pages 539-595, 2001

André Melo, André T. Puga, Fernanda Gentil, Nelson Brito, Artur P. Alves, Maria João Ramos

The byte structure variable length coding (BS-VLC) a new specific algorithm applied in the compression of trajectories generated by molecular dynamics

Journal of Chemical Information and Computer Sciences, Vol.40,
Pages 559-566, 2000

André Melo, André T. Puga, Nelson Brito, Artur P. Alves, Maria João Ramos

Specific compression of molecular dynamics trajectories

Proceedings 11th Portuguese Conference on Pattern Recognition
Pages 323-344, 2000

André Melo, Maria João Ramos

A new partitioning scheme for molecular interacting systems within a multiconfigurational or monoconfigurational Hartree-Fock formalism

International Journal of Quantum Chemistry, Vol.72,
Pages 157-176, 1999

Maria João Ramos, André Melo

Modelling Enzyme-Inhibitor Interactions in Serine Proteases

International Journal of Quantum Chemistry, Vol.74,
Pages 299-314, 1999

André Melo, Maria João Ramos, Welly B. Floriano, Jose A. N. F. Gomes, José F. R. Leão, Alexandre L. Magalhães, Bernard Maigret, Marco A. C. Nascimento, Nathalie Reuter

Theoretical study of arginine-carboxylate interactions

Journal of Molecular Structure (Theochem), Vol.463,
Pages 81-90, 1999

André Melo, Maria João Ramos

The nature of trypsin-pancreatic trypsin inhibitor binding: free energy calculation of Tyr39 ->Tyr39 mutation in trypsin

Journal of Peptide Research, Vol.50,
Pages 382-387, 1997

Paulo Sanches, André Melo

Hückel: Um programa didáctico para computadores pessoais de sistema operativo MS/DOS

Boletim da Sociedade Portuguesa de Química, Vol.56,
Pages 62-64, 1995

André Melo, Maria João Ramos

Proton transfer in arginine-carboxylate interactions

Chemical Physics Letters, Vol.245,
Pages 498-502, 1995

André Melo, Jose A. N. F. Gomes

Theoretical study of ionization potentials in monosubstituted benzenes

International Journal of Quantum Chemistry, Vol.46,
Pages 651-669, 1993

André Melo, Jose A. N. F. Gomes

Utilização de índices quânticos no estudo de reacções de substituição electrofílica aromática

Boletim da Sociedade Portuguesa de Química, Vol.49,
Pages 16-18, 1993