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Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization

Current topics in medicinal chemistry, 2017-01, Vol.17 (23), p.2663

2017

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Energetic selection of topology in ferredoxins

PLoS computational biology, 2012-04, Vol.8 (4), p.e1002463-e1002463

2012

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Advantages and disadvantages of biodegradable platforms in drug eluting stents

World journal of cardiology, 2011-03, Vol.3 (3), p.84-92

2011

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STAT5 transcriptional activity is impaired by LIF in a mammary epithelial cell line

Biochemical and biophysical research communications, 2007-05, Vol.356 (3), p.727-732

2007

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Accurate Prediction of Protein Thermodynamic Stability Changes upon Residue Mutation using Free Energy Perturbation

Journal of molecular biology, 2022-01, Vol.434 (2), p.167375-167375, Article 167375

2022

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Stability and ATP Binding of the Nucleotide-binding Domain of the Wilson Disease Protein: Effect of the Common H1069Q Mutation

Journal of molecular biology, 2008-11, Vol.383 (5), p.1097-1111

2008

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Lysine-60 in Copper Chaperone Atox1 Plays an Essential Role in Adduct Formation with a Target Wilson Disease Domain

Journal of the American Chemical Society, 2009-11, Vol.131 (45), p.16371-16373

2009

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Computational Design of Thermostabilizing d-Amino Acid Substitutions

Journal of the American Chemical Society, 2011-11, Vol.133 (46), p.18750-18759

2011

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Structure and Dynamics of Cu(I) Binding in Copper Chaperones Atox1 and CopZ: A Computer Simulation Study

The journal of physical chemistry. B, 2008-04, Vol.112 (15), p.4583-4593

2008

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Copper-Transfer Mechanism from the Human Chaperone Atox1 to a Metal-Binding Domain of Wilson Disease Protein

The journal of physical chemistry. B, 2010-03, Vol.114 (10), p.3698-3706

2010

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Structural principles for computational and de novo design of 4Fe–4S metalloproteins

Biochimica et biophysica acta, 2016-05, Vol.1857 (5), p.531-538

2016

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“Site and Mutation”-Specific Predictions Enable Minimal Directed Evolution Libraries

ACS synthetic biology, 2018-07, Vol.7 (7), p.1730-1741

2018

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Conformational Dynamics of Metal-Binding Domains in Wilson Disease Protein: Molecular Insights into Selective Copper Transfer

Biochemistry (Easton), 2009-06, Vol.48 (25), p.5849-5863

2009

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Interdomain Interactions Modulate Collective Dynamics of the Metal-Binding Domains in the Wilson Disease Protein

The journal of physical chemistry. B, 2010-02, Vol.114 (5), p.1836-1848

2010

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Differential Roles of Met10, Thr11, and Lys60 in Structural Dynamics of Human Copper Chaperone Atox1

Biochemistry (Easton), 2009-02, Vol.48 (5), p.960-972

2009

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Combination of HDX-MS and in silico modeling to study enzymatic reactivity and stereo-selectivity at different solvent conditions

Journal of pharmaceutical and biomedical analysis, 2020-04, Vol.182, p.113141-113141, Article 113141

2020

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Tuning of Copper-Loop Flexibility in Bacillus subtilis CopZ Copper Chaperone: Role of Conserved Residues

The journal of physical chemistry. B, 2009-02, Vol.113 (7), p.1919-1932

2009

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Identification of ortho-Substituted Benzoic Acid/Ester Derivatives via the Gas-Phase Neighboring Group Participation Effect in (+)-ESI High Resolution Mass Spectrometry

Journal of the American Society for Mass Spectrometry, 2018-04, Vol.29 (4), p.694-703

2018

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Structure and Dynamics of Cu(I) Binding in Copper Chaperones Atox1 and CopZ: A Computer Simulation Study

The journal of physical chemistry. B, 2008-01, Vol.112 (15), p.4583-4593

2008

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Stent selection in patients with acute coronary syndromes and unstable coronary lesions

Interventional Cardiology, 2010-08, Vol.2 (4), p.545-557

2010

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Copper as a biological yin-yang element: Structural dynamics, protein -protein interactions and transfer mechanisms of copper transport proteins

Rodriguez-Granillo, Agustina

2009

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ProQuest

Effect of doxycycline on atherosclerosis: from bench to bedside

Recent patents on cardiovascular drug discovery, 2011-01, Vol.6 (1), p.42

2011

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Artificial Enzymes

The Nanobiotechnology Handbook, 2013, p.47-71

1, 2013

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Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization

Energetic selection of topology in ferredoxins

Advantages and disadvantages of biodegradable platforms in drug eluting stents

STAT5 transcriptional activity is impaired by LIF in a mammary epithelial cell line

Accurate Prediction of Protein Thermodynamic Stability Changes upon Residue Mutation using Free Energy Perturbation

Stability and ATP Binding of the Nucleotide-binding Domain of the Wilson Disease Protein: Effect of the Common H1069Q Mutation

Lysine-60 in Copper Chaperone Atox1 Plays an Essential Role in Adduct Formation with a Target Wilson Disease Domain

Computational Design of Thermostabilizing d-Amino Acid Substitutions

Structure and Dynamics of Cu(I) Binding in Copper Chaperones Atox1 and CopZ: A Computer Simulation Study

Copper-Transfer Mechanism from the Human Chaperone Atox1 to a Metal-Binding Domain of Wilson Disease Protein

Structural principles for computational and de novo design of 4Fe–4S metalloproteins

“Site and Mutation”-Specific Predictions Enable Minimal Directed Evolution Libraries

Conformational Dynamics of Metal-Binding Domains in Wilson Disease Protein: Molecular Insights into Selective Copper Transfer

Interdomain Interactions Modulate Collective Dynamics of the Metal-Binding Domains in the Wilson Disease Protein

Differential Roles of Met10, Thr11, and Lys60 in Structural Dynamics of Human Copper Chaperone Atox1

Combination of HDX-MS and in silico modeling to study enzymatic reactivity and stereo-selectivity at different solvent conditions

Tuning of Copper-Loop Flexibility in Bacillus subtilis CopZ Copper Chaperone: Role of Conserved Residues

Identification of ortho-Substituted Benzoic Acid/Ester Derivatives via the Gas-Phase Neighboring Group Participation Effect in (+)-ESI High Resolution Mass Spectrometry

Structure and Dynamics of Cu(I) Binding in Copper Chaperones Atox1 and CopZ: A Computer Simulation Study

Stent selection in patients with acute coronary syndromes and unstable coronary lesions

Copper as a biological yin-yang element: Structural dynamics, protein -protein interactions and transfer mechanisms of copper transport proteins

Effect of doxycycline on atherosclerosis: from bench to bedside

Artificial Enzymes

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