Lista de obras - Todor Dudev - Dominio Público Uruguay

A combined experimental and theoretical study of divalent metal ion selectivity and function in proteins: application to E. coli ribonuclease H1.

artículo científico publicado en 2003

All-electron calculations of the nucleation structures in metal-induced zinc-finger folding: role of the Peptide backbone.

artículo científico publicado en 2007

Competition among Ca2+, Mg2+, and Na+ for model ion channel selectivity filters: determinants of ion selectivity.

artículo científico publicado en 2012

Competition among metal ions for protein binding sites: determinants of metal ion selectivity in proteins.

artículo científico publicado en 2013

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

artículo científico publicado el 31 de mayo de 2011

Competition between Li+ and Na+ in sodium transporters and receptors: Which Na+-Binding sites are "therapeutic" Li+ targets?

artículo científico publicado en 2018

Competition between abiogenic Al3+ and native Mg2+, Fe2+ and Zn2+ ions in protein binding sites: implications for aluminum toxicity.

artículo científico publicado en 2018

Competition between protein ligands and cytoplasmic inorganic anions for the metal cation: a DFT/CDM study

article

Cyclodextrin-Based Solid-Gas Clathrates.

artículo científico publicado en 2015

Design, synthesis, and SAR of novel carbapenem antibiotics with high stability to Xanthomonas maltophilia oxyiminocephalosporinase type II

artículo científico publicado en 2000

Determinants of Fe2+ over M2+ (M = Mg, Mn, Zn) Selectivity in Non-Heme Iron Proteins.

artículo científico publicado en 2016

Determinants of K+ vs Na+ selectivity in potassium channels.

artículo científico publicado en 2009

Effect of carboxylate-binding mode on metal binding/selectivity and function in proteins

artículo científico publicado en 2007

Electric field influence on the helical structure of peptides: insights from DFT/PCM computations

scientific article published on 01 July 2019

Evolution of Eukaryotic Ion Channels: Principles Underlying the Conversion of Ca2+-Selective to Na+-Selective Channels

artículo científico publicado en 2014

Factors Governing the Host-Guest Interactions between IIA/IIB Group Metal Cations and α-Cyclodextrin: A DFT/CDM Study.

artículo científico publicado en 2017

Factors controlling the mechanism of NAD(+) non-redox reactions.

artículo científico publicado en 2010

Factors controlling the selectivity for Na(+) over Mg(2+) in sodium transporters and enzymes.

artículo científico publicado en 2016

Factors governing the Na(+) vs K(+) selectivity in sodium ion channels

artículo científico publicado en 2010

Factors governing the protonation state of cysteines in proteins: an Ab initio/CDM study.

artículo científico publicado en 2002

Free and Bound Therapeutic Lithium in Brain Signaling

artículo científico publicado en 2019

Gallium as a Therapeutic Agent: A Thermodynamic Evaluation of the Competition between Ga(3+) and Fe(3+) Ions in Metalloproteins

artículo científico publicado en 2016

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

scientific article published on 14 April 2020

Host-Guest Complexation of Cucurbit[7]Uril and Cucurbit[8]Uril with the Antineoplastic and Multiple Sclerosis Agent Mitoxantrone (Novantrone)

artículo científico publicado en 2021

Host-guest interactions between p-sulfonatocalix[4]arene and p-sulfonatothiacalix[4]arene and group IA, IIA and f-block metal cations: a DFT/SMD study

scientific article published on 17 June 2019

How First Shell-Second Shell Interactions and Metal Substitution Modulate Protein Function

artículo científico publicado en 2018

How Native and Non-Native Cations Bind and Modulate the Properties of GTP/ATP

How Pb Binds and Modulates Properties of Ca-Signaling Proteins

artículo científico publicado en 2018

Hydroxamic acid derivatives as histone deacetylase inhibitors: a DFT study of their tautomerism and metal affinities/selectivities.

artículo científico publicado en 2018

Importance of metal hydration on the selectivity of Mg2+ versus Ca2+ in magnesium ion channels.

artículo científico publicado en 2013

Ion selectivity in the selectivity filters of acid-sensing ion channels

artículo científico publicado en 2015

Ion selectivity strategies of sodium channel selectivity filters

artículo científico publicado en 2014

Metal Affinity/Selectivity of Monophosphate-Containing Signaling/Lipid Molecules

artículo científico publicado en 2021

Metal binding affinity and selectivity in metalloproteins: insights from computational studies.

scientific article published on January 2008

Modeling Zn²⁺ release from metallothionein.

artículo científico publicado en 2014

Mononuclear versus binuclear metal-binding sites: metal-binding affinity and selectivity from PDB survey and DFT/CDM calculations

scientific article published on 28 February 2008

Novel Insights into Gallium's Mechanism of Therapeutic Action: A DFT/PCM Study of the Interaction between Ga3+ and Ribonucleotide Reductase Substrates

artículo científico publicado en 2019

Potassium Versus Sodium Selectivity in Monovalent Ion Channel Selectivity Filters

artículo científico publicado en 2016

Principles governing Mg, Ca, and Zn binding and selectivity in proteins.

artículo científico publicado en 2003

Quantum-chemistry based calibration of the alkali metal cation series (Li+Cs+) for large-scale polarizable molecular mechanics/dynamics simulations

artículo científico publicado en 2014

Selectivity Mechanism of the Voltage-gated Proton Channel, HV1

artículo científico publicado en 2015

Why Cellular Di/Triphosphates Preferably Bind Mg2+ and Not Ca2

scientific article published on 27 November 2019

Why voltage-gated Ca2+ and bacterial Na+ channels with the same EEEE motif in their selectivity filters confer opposite metal selectivity ⬇️

artículo científico publicado el 13 de marzo de 2012

Wnt and lithium: a common destiny in the therapy of nervous system pathologies?

artículo científico

Zinc and Its Critical Role in Retinitis pigmentosa: Insights from DFT/SMD Calculations

artículo científico publicado en 2020

α-Cyclodextrin: How Effectively Can Its Hydrophobic Cavity Be Hydrated?

artículo científico publicado en 2017

Lista de obras de Todor Dudev

A combined experimental and theoretical study of divalent metal ion selectivity and function in proteins: application to E. coli ribonuclease H1.

All-electron calculations of the nucleation structures in metal-induced zinc-finger folding: role of the Peptide backbone.

Competition among Ca2+, Mg2+, and Na+ for model ion channel selectivity filters: determinants of ion selectivity.

Competition among metal ions for protein binding sites: determinants of metal ion selectivity in proteins.

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

Competition between Li+ and Na+ in sodium transporters and receptors: Which Na+-Binding sites are "therapeutic" Li+ targets?

Competition between abiogenic Al3+ and native Mg2+, Fe2+ and Zn2+ ions in protein binding sites: implications for aluminum toxicity.

Competition between protein ligands and cytoplasmic inorganic anions for the metal cation: a DFT/CDM study

Cyclodextrin-Based Solid-Gas Clathrates.

Design, synthesis, and SAR of novel carbapenem antibiotics with high stability to Xanthomonas maltophilia oxyiminocephalosporinase type II

Determinants of Fe2+ over M2+ (M = Mg, Mn, Zn) Selectivity in Non-Heme Iron Proteins.

Determinants of K+ vs Na+ selectivity in potassium channels.

Effect of carboxylate-binding mode on metal binding/selectivity and function in proteins

Electric field influence on the helical structure of peptides: insights from DFT/PCM computations

Evolution of Eukaryotic Ion Channels: Principles Underlying the Conversion of Ca2+-Selective to Na+-Selective Channels

Factors Governing the Host-Guest Interactions between IIA/IIB Group Metal Cations and α-Cyclodextrin: A DFT/CDM Study.

Factors controlling the mechanism of NAD(+) non-redox reactions.

Factors controlling the selectivity for Na(+) over Mg(2+) in sodium transporters and enzymes.

Factors governing the Na(+) vs K(+) selectivity in sodium ion channels

Factors governing the protonation state of cysteines in proteins: an Ab initio/CDM study.

Free and Bound Therapeutic Lithium in Brain Signaling

Gallium as a Therapeutic Agent: A Thermodynamic Evaluation of the Competition between Ga(3+) and Fe(3+) Ions in Metalloproteins

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

Host-Guest Complexation of Cucurbit[7]Uril and Cucurbit[8]Uril with the Antineoplastic and Multiple Sclerosis Agent Mitoxantrone (Novantrone)

Host-guest interactions between p-sulfonatocalix[4]arene and p-sulfonatothiacalix[4]arene and group IA, IIA and f-block metal cations: a DFT/SMD study

How First Shell-Second Shell Interactions and Metal Substitution Modulate Protein Function

How Native and Non-Native Cations Bind and Modulate the Properties of GTP/ATP

How Pb Binds and Modulates Properties of Ca-Signaling Proteins

Hydroxamic acid derivatives as histone deacetylase inhibitors: a DFT study of their tautomerism and metal affinities/selectivities.

Importance of metal hydration on the selectivity of Mg2+ versus Ca2+ in magnesium ion channels.

Ion selectivity in the selectivity filters of acid-sensing ion channels

Ion selectivity strategies of sodium channel selectivity filters

Metal Affinity/Selectivity of Monophosphate-Containing Signaling/Lipid Molecules

Metal binding affinity and selectivity in metalloproteins: insights from computational studies.

Modeling Zn²⁺ release from metallothionein.

Mononuclear versus binuclear metal-binding sites: metal-binding affinity and selectivity from PDB survey and DFT/CDM calculations

Novel Insights into Gallium's Mechanism of Therapeutic Action: A DFT/PCM Study of the Interaction between Ga3+ and Ribonucleotide Reductase Substrates

Potassium Versus Sodium Selectivity in Monovalent Ion Channel Selectivity Filters

Principles governing Mg, Ca, and Zn binding and selectivity in proteins.

Quantum-chemistry based calibration of the alkali metal cation series (Li+Cs+) for large-scale polarizable molecular mechanics/dynamics simulations

Selectivity Mechanism of the Voltage-gated Proton Channel, HV1

Why Cellular Di/Triphosphates Preferably Bind Mg2+ and Not Ca2

Why voltage-gated Ca2+ and bacterial Na+ channels with the same EEEE motif in their selectivity filters confer opposite metal selectivity ⬇️

Wnt and lithium: a common destiny in the therapy of nervous system pathologies?

Zinc and Its Critical Role in Retinitis pigmentosa: Insights from DFT/SMD Calculations

α-Cyclodextrin: How Effectively Can Its Hydrophobic Cavity Be Hydrated?