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How Theoretical Evaluations Can Generate Guidelines for Designing/Engineering Metalloproteins with Desired Metal Affinity and Selectivity

Molecules (Basel, Switzerland), 2022-12, Vol.28 (1), p.249

Dudev, Todor

2022

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Competition among Metal Ions for Protein Binding Sites: Determinants of Metal Ion Selectivity in Proteins

Chemical reviews, 2014-01, Vol.114 (1), p.538-556

2014

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Water inside β-cyclodextrin cavity: amount, stability and mechanism of binding

Beilstein journal of organic chemistry, 2019-07, Vol.15 (1), p.1592-1600

2019

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How Pb2+ Binds and Modulates Properties of Ca2+-Signaling Proteins

Inorganic chemistry, 2018-12, Vol.57 (23), p.14798-14809

2018

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Importance of Metal Hydration on the Selectivity of Mg2+ versus Ca2+ in Magnesium Ion Channels

Journal of the American Chemical Society, 2013-11, Vol.135 (45), p.17200-17208

2013

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Carbonic Anhydrases: Different Active Sites, Same Metal Selectivity Rules

Molecules (Basel, Switzerland), 2024-04, Vol.29 (9), p.1995

2024

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Competition between Li+ and Mg2+ in Metalloproteins. Implications for Lithium Therapy

Journal of the American Chemical Society, 2011-06, Vol.133 (24), p.9506-9515

2011

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Factors Governing the Na+ vs K+ Selectivity in Sodium Ion Channels

Journal of the American Chemical Society, 2010-02, Vol.132 (7), p.2321-2332

2010

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Lanthanides as Calcium Mimetic Species in Calcium-Signaling/Buffering Proteins: The Effect of Lanthanide Type on the Ca2+/Ln3+ Competition

International journal of molecular sciences, 2023-03, Vol.24 (7), p.6297

2023

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Determinants of K+ vs Na+ Selectivity in Potassium Channels

Journal of the American Chemical Society, 2009-06, Vol.131 (23), p.8092-8101

2009

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A DFT/PCM Study on the Affinity of Salinomycin to Bind Monovalent Metal Cations

Molecules (Basel, Switzerland), 2022-01, Vol.27 (2), p.532

2022

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Inclusion Complexes between β-Cyclodextrin and Gaseous Substances—N2O, CO2, HCN, NO2, SO2, CH4 and CH3CH2CH3: Role of the Host’s Cavity Hydration

Inorganics, 2024-04, Vol.12 (4), p.110

2024

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How an electric field can modulate the metal ion selectivity of protein binding sites: insights from DFT/PCM calculations

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (38), p.24633-2464

2018

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Enhanced Solubility of Ibuprofen by Complexation with β-Cyclodextrin and Citric Acid

Molecules (Basel, Switzerland), 2024-04, Vol.29 (7), p.1650

2024

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Easy and Effective Method for α-CD:N2O Host–Guest Complex Formation

International journal of molecular sciences, 2024-05, Vol.25 (10), p.5472

2024

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Metal-Assisted Complexation of Fluorogenic Dyes by Cucurbit[7]uril and Cucurbit[8]uril: A DFT Evaluation of the Key Factors Governing the Host-Guest Recognition

Molecules (Basel, Switzerland), 2023-02, Vol.28 (4), p.1540

2023

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N -Methyl- and N -Phenylpiperazine Functionalized Styryl Dyes Inside Cucurbiturils: Theoretical Assessment of the Factors Governing the Host-Guest Recognition

Molecules (Basel, Switzerland), 2023-12, Vol.28 (24), p.8130

2023

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Density Functional Theory Prediction of Laser Dyes-Cucurbit[7]uril Binding Affinities

Molecules (Basel, Switzerland), 2024-09, Vol.29 (18), p.4394

2024

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Deciphering the mechanism of γ-cyclodextrin's hydrophobic cavity hydration: an integrated experimental and theoretical study

Beilstein journal of organic chemistry, 2024-10, Vol.20 (1), p.2635-2643

2024

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Complexation of trivalent metal cations (Al, Ga, In, La, Lu) to cucurbiturils: a DFT/SMD evaluation of the key factors governing the host-guest recognition

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (1), p.6274-6281

2022

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Synthesis, Photophysical Characterization, and Sensor Activity of New 1,8-Naphthalimide Derivatives

Sensors (Basel, Switzerland), 2020-07, Vol.20 (14), p.3892

2020

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Naphthalimide-Based Amphiphiles: Synthesis and DFT Studies of the Aggregation and Interaction of a Simplified Model System with Water Molecules

Molecules (Basel, Switzerland), 2024-09, Vol.29 (17), p.4204

2024

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How mechanical forces can modulate the metal affinity and selectivity of metal binding sites in proteins

Metallomics, 2020-03, Vol.12 (3), p.363-370

2020

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Effect of Carboxylate-Binding Mode on Metal Binding/Selectivity and Function in Proteins

Accounts of chemical research, 2007-01, Vol.40 (1), p.85-93

2007

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Gallium as an Antibacterial Agent: A DFT/SMD Study of the Ga3+/Fe3+ Competition for Binding Bacterial Siderophores

Inorganic chemistry, 2020-05, Vol.59 (9), p.6242-6254

2020

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How Theoretical Evaluations Can Generate Guidelines for Designing/Engineering Metalloproteins with Desired Metal Affinity and Selectivity

Competition among Metal Ions for Protein Binding Sites: Determinants of Metal Ion Selectivity in Proteins

Water inside β-cyclodextrin cavity: amount, stability and mechanism of binding

How Pb2+ Binds and Modulates Properties of Ca2+-Signaling Proteins

Importance of Metal Hydration on the Selectivity of Mg2+ versus Ca2+ in Magnesium Ion Channels

Carbonic Anhydrases: Different Active Sites, Same Metal Selectivity Rules

Competition between Li+ and Mg2+ in Metalloproteins. Implications for Lithium Therapy

Factors Governing the Na+ vs K+ Selectivity in Sodium Ion Channels

Lanthanides as Calcium Mimetic Species in Calcium-Signaling/Buffering Proteins: The Effect of Lanthanide Type on the Ca2+/Ln3+ Competition

Determinants of K+ vs Na+ Selectivity in Potassium Channels

A DFT/PCM Study on the Affinity of Salinomycin to Bind Monovalent Metal Cations

Inclusion Complexes between β-Cyclodextrin and Gaseous Substances—N2O, CO2, HCN, NO2, SO2, CH4 and CH3CH2CH3: Role of the Host’s Cavity Hydration

How an electric field can modulate the metal ion selectivity of protein binding sites: insights from DFT/PCM calculations

Enhanced Solubility of Ibuprofen by Complexation with β-Cyclodextrin and Citric Acid

Easy and Effective Method for α-CD:N2O Host–Guest Complex Formation

Metal-Assisted Complexation of Fluorogenic Dyes by Cucurbit[7]uril and Cucurbit[8]uril: A DFT Evaluation of the Key Factors Governing the Host-Guest Recognition

N -Methyl- and N -Phenylpiperazine Functionalized Styryl Dyes Inside Cucurbiturils: Theoretical Assessment of the Factors Governing the Host-Guest Recognition

Density Functional Theory Prediction of Laser Dyes-Cucurbit[7]uril Binding Affinities

Deciphering the mechanism of γ-cyclodextrin's hydrophobic cavity hydration: an integrated experimental and theoretical study

Complexation of trivalent metal cations (Al, Ga, In, La, Lu) to cucurbiturils: a DFT/SMD evaluation of the key factors governing the host-guest recognition

Synthesis, Photophysical Characterization, and Sensor Activity of New 1,8-Naphthalimide Derivatives

Naphthalimide-Based Amphiphiles: Synthesis and DFT Studies of the Aggregation and Interaction of a Simplified Model System with Water Molecules

How mechanical forces can modulate the metal affinity and selectivity of metal binding sites in proteins

Effect of Carboxylate-Binding Mode on Metal Binding/Selectivity and Function in Proteins

Gallium as an Antibacterial Agent: A DFT/SMD Study of the Ga3+/Fe3+ Competition for Binding Bacterial Siderophores

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