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List of works by Irina S Moreira

A Complete Assessment of Dopamine Receptor- Ligand Interactions through Computational Methods

scientific article published on 27 March 2019

A Machine Learning Approach for Hot-Spot Detection at Protein-Protein Interfaces.

scientific article published on 27 July 2016

A new scoring function for protein-protein docking that identifies native structures with unprecedented accuracy

scientific article published on 9 December 2014

Allosteric communication between protomers of dopamine class A GPCR dimers modulates activation.

scientific article

Are hot-spots occluded from water?

scientific article published on 5 February 2013

Backbone Importance for Protein−Protein Binding†

scientific article published on 01 May 2007

CompASM: an Amber-VMD alanine scanning mutagenesis plug-in

Computational Alanine Scanning Mutagenesis-An Improved Methodological Approach for Protein-DNA Complexes.

scientific article published on 23 August 2013

Computational Alanine Scanning Mutagenesis: MM-PBSA vs TI.

scientific article published on 25 February 2013

Computational Approaches in Antibody-drug Conjugate Optimization for Targeted Cancer Therapy

scientific article published on 01 January 2018

Computational alanine scanning mutagenesis--an improved methodological approach

Computational studies of G protein-coupled receptor complexes: Structure and dynamics.

scientific article

Decoding Partner Specificity of Opioid Receptor Family

scientific article published on 21 September 2021

Detailed microscopic study of the full zipA:FtsZ interface.

scientific article published in June 2006

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

scientific article published on 27 June 2014

Dynamical Rearrangement of Human Epidermal Growth Factor Receptor 2 upon Antibody Binding: Effects on the Dimerization

scientific article published on 05 November 2019

Evolution of drug resistance: insight on TEM β-lactamases structure and activity and β-lactam antibiotics.

scientific article published on February 2014

General AMBER Force Field Parameters for Diphenyl Diselenides and Diphenyl Ditellurides.

scientific article

Hot Spot Occlusion from Bulk Water: a Comprehensive Study of the Complex between the Lysozyme HEL and the Antibody FVD1.3

scientific article published on 22 February 2007

Hot spots--a review of the protein-protein interface determinant amino-acid residues

scientific article published on September 2007

Identification of a small-molecule inhibitor of the PICK1 PDZ domain that inhibits hippocampal LTP and LTD.

scientific article

In Silico End-to-End Protein-Ligand Interaction Characterization Pipeline: The Case of SARS-CoV-2

scientific article published on 04 November 2021

In silico studies targeting G-protein coupled receptors for drug research against Parkinson's disease.

scientific article published on 8 March 2018

Insights into the structural determinants for selective inhibition of nitric oxide synthase isoforms

scientific article published on 21 December 2012

Ligand-Induced Structural Changes in TEM-1 Probed by Molecular Dynamics and Relative Binding Free Energy Calculations

scientific article published on 13 September 2013

Membrane proteins structures: A review on computational modeling tools.

scientific article published on 14 July 2017

Modulation of Protein-Protein Interactions for the Development of Effective Therapeutics - From a Joint Perspective of Experiment and Computation

scientific article published on 01 January 2018

New designs for MRI contrast agents.

scientific article published in July 2003

Performance of HADDOCK and a simple contact-based protein-ligand binding affinity predictor in the D3R Grand Challenge 2.

scientific article

Predicting Hot Spots Using a Deep Neural Network Approach

scientific article published on 01 January 2021

Protein-protein docking dealing with the unknown

scientific article published on January 2010

Protein–protein recognition: a computational mutagenesis study of the MDM2–P53 complex

Re(I) and Tc(I) complexes for targeting nitric oxide synthase: influence of the chelator in the affinity for the enzyme.

scientific article

SicknessMiner: a deep-learning-driven text-mining tool to abridge disease-disease associations

scientific article published on 04 October 2021

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

scientific article published on 17 April 2015

Solvent-accessible surface area: How well can be applied to hot-spot detection?

scientific article

SpotOn: High Accuracy Identification of Protein-Protein Interface Hot-Spots.

scientific article published on 14 August 2017

Structural Characterization of Membrane Protein Dimers

scientific article published on 01 January 2019

Structural features of the G-protein/GPCR interactions.

scientific article published on 07 September 2013

Structure-activity relationships of a small-molecule inhibitor of the PDZ domain of PICK1

scientific article

The Central Role of Non-Structural Protein 1 (NS1) in Influenza Biology and Infection

scientific article published on 22 February 2020

The Role of Water Occlusion for the Definition of a Protein Binding Hot-Spot.

scientific article published on January 2015

The Treasury Chest of Text Mining: Piling Available Resources for Powerful Biomedical Text Mining

scientific article published in 2021

The evolutionary portrait of metazoan NAD salvage

scientific article

Theoretical studies on the binding of rhenium(I) complexes to inducible nitric oxide synthase

scientific article published on 11 August 2013

Understanding the Differential Selectivity of Arrestins toward the Phosphorylation State of the Receptor.

scientific article published on 12 July 2016

Understanding the importance of the aromatic amino-acid residues as hot-spots

scientific article published on 25 July 2012

Unraveling the Importance of Protein−Protein Interaction: Application of a Computational Alanine-Scanning Mutagenesis to the Study of the IgG1 Streptococcal Protein G (C2 Fragment) Complex

scientific article published on 01 June 2006

Unravelling Hot Spots: a comprehensive computational mutagenesis study

Vascular endothelial growth factor (VEGF) inhibition--a critical review

scientific article published on March 2007

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