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List of works by André Melo

Affinity prediction on A3 adenosine receptor antagonists: the chemometric approach

scientific article

Amino acid patterns around disulfide bonds

scientific article published on 18 November 2010

Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional

scientific article published on 01 September 2010

Charge distribution in Mn(salen) complexes

Computational ecotoxicology: simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions.

scientific article published on 29 August 2014

Computational insight into anti-mutagenic properties of CYP1A flavonoid ligands

scientific article published in July 2005

Computer-aided nanotoxicology: assessing cytotoxicity of nanoparticles under diverse experimental conditions by using a novel QSTR-perturbation approach.

scientific article

Conformational characterization of disulfide bonds: a tool for protein classification

scientific article published on 16 September 2010

Diarylferrocene tweezers for cation binding

scientific article published on 26 August 2015

Discovery of Cyanobacterial Natural Products Containing Fatty Acid Residues** ⬇️

scientific article published on 18 February 2021

Discovery of Cyanobacterial Natural Products Containing Fatty Acid Residues**

scientific article published in 2021

Driving Forces in the Sharpless Epoxidation Reaction: A Coupled AIMD/QTAIM Study.

scientific article

Dynamic Structure of NGF and proNGF Complexed with p75NTR: Pro-Peptide Effect

scientific article published on 27 June 2014

Effect of Self-Association on the Phase Stability of Triphenylamine Derivatives

scientific article published on 12 June 2015

Effects of Axial Coordination on Immobilized Mn(salen) Catalysts

scientific article published on 03 November 2014

Exact and effective pair-wise potential for protein-ligand interactions obtained from a semiempirical energy partition.

scientific article published on 2 September 2008

Foreword

Isolation and structural characterization of new acylated anthocyanin-vinyl-flavanol pigments occurring in aging red wines

scientific article

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

article

Molecular interactions between human cytochrome P450 1A2 and flavone derivatives

scientific article published in July 2006

Principal component analysis of Mn(salen) catalysts.

scientific article published on 22 October 2014

Quantum Semiempirical Energy Based (SEEB) Descriptors Performance with Benzamidine Inhibitors of Trypsin

scientific article published on 6 July 2010

Roots of Acetate-Vanadium Linkage Isomerism: A QTAIM Study

scientific article published on 14 March 2016

Solvent accessible surface area-based hot-spot detection methods for protein-protein and protein-nucleic acid interfaces

scientific article published on 17 April 2015

Structural divergence and adaptive evolution in mammalian cytochromes P450 2C

article

Structural insight on the activity of type 1 angiotensin II peptide antagonists using MD simulations

scientific article published on 4 October 2008

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

scientific article published on 01 April 2001

Theoretical study of the amino acid interactions in the binding region of the trypsin–pancreatic trypsin inhibitor complex

Towards the Discovery of a Novel Class of Monoamine Oxidase Inhibitors: Structure-Property-Activity and Docking Studies on Chromone Amides

article

Understanding M–ligand bonding and mer-/fac-isomerism in tris(8-hydroxyquinolinate) metallic complexes

scientific article published on 07 June 2016

Unusual color change of vinylpyranoanthocyanin-phenolic pigments

scientific article published in April 2010

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.

scientific article published in February 2006

Vaporization of protic ionic liquids derived from organic superbases and short carboxylic acids.

scientific article published on 16 June 2017

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