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Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation

Scientific reports, 2018-03, Vol.8 (1), p.4883-10, Article 4883

2018

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Structural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist binding

PloS one, 2014-10, Vol.9 (10), p.e108492

2014

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High-resolution structure of a BRICHOS domain and its implications for anti-amyloid chaperone activity on lung surfactant protein C

Proceedings of the National Academy of Sciences - PNAS, 2012-02, Vol.109 (7), p.2325-2329

2012

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Computational identification of uncharacterized cruzain binding sites

PLoS neglected tropical diseases, 2010-05, Vol.4 (5), p.e676

2010

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Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study

Journal of chemical theory and computation, 2017-03, Vol.13 (3), p.1439-1453

2017

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Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding

Chemical communications (Cambridge, England), 2015-02, Vol.51 (17), p.3522-3525

2015

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Computer Simulations of Structure–Activity Relationships for hERG Channel Blockers

Biochemistry (Easton), 2011-07, Vol.50 (27), p.6146-6156

2011

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X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists

Angewandte Chemie (International ed.), 2020-09, Vol.59 (38), p.16536-16543

International ed. in English, 2020

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Computer-aided design of GPCR ligands

Methods in molecular biology (Clifton, N.J.), 2015, Vol.1272, p.271

2015

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Advances in GPCR Modeling Evaluated by the GPCR Dock 2013 Assessment: Meeting New Challenges

Structure (London), 2014-08, Vol.22 (8), p.1120-1139

2014

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Free energy calculations of A2A adenosine receptor mutation effects on agonist bindingElectronic supplementary information (ESI) available: Full description of computational methods. Calculated and experimental NECA relative binding free energies for A2AAR mutants, including values for each subperturbation (Table S1) and comparison between Cβ and alanine mutations (Table S2). See DOI: 10.1039/c4cc09517k

2015-02

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Novel Cruzain Inhibitors for the Treatment of Chagas' Disease

Chemical biology & drug design, 2012-09, Vol.80 (3), p.398-405

2012

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X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A(2A) Adenosine Receptor Antagonists

Angewandte Chemie (International ed.), 2020, Vol.59 (38), p.16536

2020

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Structural and Energetic Effects of A 2A Adenosine Receptor Mutations on Agonist and Antagonist Binding

PloS one, 2014, Vol.9 (10), p.e108492

2014

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X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists

Angewandte Chemie International Edition, 2020-09, Vol.59 (38), p.16536-16543

2020

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X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists

Angewandte Chemie, 2020-09, Vol.132 (38), p.16679-16686

2020

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Advances in ligand binding predictions using molecular dynamics simulations

Keränen, Henrik

2014

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X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists

Angewandte Chemie, 2020-09, Vol.132 (38), p.16679-16686

2020

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Targeting Lymphatic Vessel Activation and CCL21 Production by Vascular Endothelial Growth Factor Receptor-3 Inhibition Has Novel Immunomodulatory and Antiarteriosclerotic Effects in Cardiac Allografts

Circulation (New York, N.Y.), 2010-03, Vol.121 (12), p.1413-1422

2010

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Vulnerability and vulnerable groups from an intersectionality perspective

International journal of disaster risk reduction, 2020-11, Vol.50, p.101826, Article 101826

2020

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Fully roll-to-roll processed organic top gate transistors using a printable etchant for bottom electrode patterning

Organic electronics, 2015-05, Vol.20, p.8-14

2015

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Angiogenic growth factors in cardiac allograft rejection

Transplantation, 2006-07, Vol.82 (1 Suppl), p.S22

2006

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Semliki forest virus mutants with temperature-sensitive transport defect of envelope proteins

Virology (New York, N.Y.), 1980-01, Vol.100 (2), p.229-245

1980

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Reversible transport defects of virus membrane glycoproteins in Sindbis virus mutant infected cells

Cell biology international reports, 1980-03, Vol.4 (3), p.279-286

1980

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Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation

Structural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist binding

High-resolution structure of a BRICHOS domain and its implications for anti-amyloid chaperone activity on lung surfactant protein C

Computational identification of uncharacterized cruzain binding sites

Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study

Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding

Computer Simulations of Structure–Activity Relationships for hERG Channel Blockers

X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists

Computer-aided design of GPCR ligands

Advances in GPCR Modeling Evaluated by the GPCR Dock 2013 Assessment: Meeting New Challenges

Novel Cruzain Inhibitors for the Treatment of Chagas' Disease

X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A(2A) Adenosine Receptor Antagonists

Structural and Energetic Effects of A 2A Adenosine Receptor Mutations on Agonist and Antagonist Binding

X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists

X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists

Advances in ligand binding predictions using molecular dynamics simulations

X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists

Targeting Lymphatic Vessel Activation and CCL21 Production by Vascular Endothelial Growth Factor Receptor-3 Inhibition Has Novel Immunomodulatory and Antiarteriosclerotic Effects in Cardiac Allografts

Vulnerability and vulnerable groups from an intersectionality perspective

Fully roll-to-roll processed organic top gate transistors using a printable etchant for bottom electrode patterning

Angiogenic growth factors in cardiac allograft rejection

Semliki forest virus mutants with temperature-sensitive transport defect of envelope proteins

Reversible transport defects of virus membrane glycoproteins in Sindbis virus mutant infected cells

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