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The role of quantum chemistry in covalent inhibitor design

International journal of quantum chemistry, 2022-04, Vol.122 (8), p.n/a

2022

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Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries?

Journal of chemical information and modeling, 2024-09

2024

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Molecular Mechanism of Labelling Functional Cysteines by Heterocyclic Thiones

Chemphyschem, 2024-01, Vol.25 (1), p.e202300596-n/a

2024

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Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations

Journal of chemical information and modeling, 2020-12, Vol.60 (12), p.6579-6594

2020

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Molecular Dynamics Simulations and Diversity Selection by Extended Continuous Similarity Indices

Journal of chemical information and modeling, 2022-07, Vol.62 (14), p.3415-3425

2022

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Catalytic Mechanism and Covalent Inhibition of UDP‑N‑Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials

Journal of chemical information and modeling, 2019-12, Vol.59 (12), p.5161-5173

2019

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Contribution of Noncovalent Recognition and Reactivity to the Optimization of Covalent Inhibitors: A Case Study on KRas G12C

ACS chemical biology, 2024-08, Vol.19 (8), p.1743-1756

2024

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Mechanistic and thermodynamic characterization of oxathiazolones as potent and selective covalent immunoproteasome inhibitors

Computational and structural biotechnology journal, 2021-01, Vol.19, p.4486-4496

2021

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Contribution of Noncovalent Recognition and Reactivity to the Optimization of Covalent Inhibitors: A Case Study on KRasG12C

ACS chemical biology, 2024-08, Vol.19 (8), p.1743-1756

2024

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Free Energy Calculations in Covalent Drug Design

Computational Drug Discovery, 2024, p.561-578

2024

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The effectivenes of Trichotim in control of Cydia pomonella L. in western Romania

Communications in agricultural and applied biological sciences, 2010, Vol.75 (3), p.417

2010

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Elevated Tumor Necrosis Factor-alpha Expression in Periapical Lesions Infected by Epstein-Barr Virus

Journal of endodontics, 2013-04, Vol.39 (4), p.456-460

2013

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P984Minimal invasive right atrial pacemaker lead repositioning with passive fixation leads

Europace (London, England), 2017-06, Vol.19 (suppl_3), p.iii204-iii204

2017

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Acute Kidney Injury Is Associated With Higher Morbidity and Resource Utilization in Pediatric Patients Undergoing Heart Surgery

The Annals of thoracic surgery, 2012-06, Vol.93 (6), p.1984-1990

2012

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Long-term experience with coronary sinus side branch stenting to stabilize left ventricular electrode position

Heart rhythm, 2011-06, Vol.8 (6), p.845-850

2011

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Prevalence and Activity of Epstein-Barr Virus and Human Cytomegalovirus in Symptomatic and Asymptomatic Apical Periodontitis Lesions

Journal of endodontics, 2010-09, Vol.36 (9), p.1485-1489

2010

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Symptoms and Treatment of Acute Conjunctivitis Caused by Skin Secretions of Veined Tree Frog ( Trachycephalus Venulosus )

Wilderness & environmental medicine, 2014-12, Vol.25 (4), p.486-487

2014

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Interval From Simulation Imaging to Treatment Delivery in SABR of Lung Lesions: How Long is Too Long for the Lung?

Advances in radiation oncology, 2023-03, Vol.8 (2), p.101132-101132, Article 101132

2023

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Implantable intravascular defibrillator: Defibrillation thresholds of an intravascular cardioverter-defibrillator compared with those of a conventional ICD in humans

Heart rhythm, 2014-02, Vol.11 (2), p.210-215

2014

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Intégration de certaines activités nonagricoles dans l'agriculture cooperative socialiste: implications économiques et sociales

Revue Roumaine des Sciences Sociales (Série des Sciences Juridiques), 1971-01, Vol.15 (1), p.63-79

Levente, M

1971

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Cryptographic Obfuscation: A Survey

1st Edition 2020, 2020

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The Centrioles, Centrosomes, Basal Bodies, and Cilia of Drosophila melanogaster

Genetics (Austin), 2017-05, Vol.206 (1), p.33-53

2017

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On-DNA Synthesis of Multisubstituted Indoles

Organic letters, 2024-04, Vol.26 (13), p.2517-2522

2024

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Type 1 fimbriae, a colonization factor of uropathogenic Escherichia coli, are controlled by the metabolic sensor CRP-cAMP

PLoS pathogens, 2009-02, Vol.5 (2), p.e1000303-e1000303

2009

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Potential Role of the Antidepressants Fluoxetine and Fluvoxamine in the Treatment of COVID-19

International journal of molecular sciences, 2022-03, Vol.23 (7), p.3812

2022

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The role of quantum chemistry in covalent inhibitor design

Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries?

Molecular Mechanism of Labelling Functional Cysteines by Heterocyclic Thiones

Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations

Molecular Dynamics Simulations and Diversity Selection by Extended Continuous Similarity Indices

Catalytic Mechanism and Covalent Inhibition of UDP‑N‑Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials

Contribution of Noncovalent Recognition and Reactivity to the Optimization of Covalent Inhibitors: A Case Study on KRas G12C

Mechanistic and thermodynamic characterization of oxathiazolones as potent and selective covalent immunoproteasome inhibitors

Contribution of Noncovalent Recognition and Reactivity to the Optimization of Covalent Inhibitors: A Case Study on KRasG12C

Free Energy Calculations in Covalent Drug Design

The effectivenes of Trichotim in control of Cydia pomonella L. in western Romania

Elevated Tumor Necrosis Factor-alpha Expression in Periapical Lesions Infected by Epstein-Barr Virus

P984Minimal invasive right atrial pacemaker lead repositioning with passive fixation leads

Acute Kidney Injury Is Associated With Higher Morbidity and Resource Utilization in Pediatric Patients Undergoing Heart Surgery

Long-term experience with coronary sinus side branch stenting to stabilize left ventricular electrode position

Prevalence and Activity of Epstein-Barr Virus and Human Cytomegalovirus in Symptomatic and Asymptomatic Apical Periodontitis Lesions

Symptoms and Treatment of Acute Conjunctivitis Caused by Skin Secretions of Veined Tree Frog ( Trachycephalus Venulosus )

Interval From Simulation Imaging to Treatment Delivery in SABR of Lung Lesions: How Long is Too Long for the Lung?

Implantable intravascular defibrillator: Defibrillation thresholds of an intravascular cardioverter-defibrillator compared with those of a conventional ICD in humans

Intégration de certaines activités nonagricoles dans l'agriculture cooperative socialiste: implications économiques et sociales

Cryptographic Obfuscation: A Survey

The Centrioles, Centrosomes, Basal Bodies, and Cilia of Drosophila melanogaster

On-DNA Synthesis of Multisubstituted Indoles

Type 1 fimbriae, a colonization factor of uropathogenic Escherichia coli, are controlled by the metabolic sensor CRP-cAMP

Potential Role of the Antidepressants Fluoxetine and Fluvoxamine in the Treatment of COVID-19

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