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List of works by Todor Dudev

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

scientific article

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

scientific article published on 21 September 2007

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

scientific article

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

scientific article

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

scientific article published on May 31, 2011

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

scientific article

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

scientific article published on 14 February 2018

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

article

Cyclodextrin-Based Solid-Gas Clathrates.

scientific article

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

scientific article published on 01 October 2000

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

scientific article

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

scientific article

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

scientific article published on 01 January 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

scientific article published on 20 February 2014

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

scientific article

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

scientific article published on 3 November 2010

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

scientific article published on 14 June 2016

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

scientific article published on 01 February 2010

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

scientific article published in June 2002

Free and Bound Therapeutic Lithium in Brain Signaling

scientific article published on 26 September 2019

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

scientific article

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)

scientific article published on 08 January 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

scientific article published on 15 June 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

scientific article published on 09 November 2018

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

scientific article published on 24 April 2018

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

scientific article published on 30 October 2013

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

scientific article

Ion selectivity strategies of sodium channel selectivity filters

scientific article published on 24 October 2014

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

scientific article published on 05 April 2021

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

scientific article published on January 2008

Modeling Zn²⁺ release from metallothionein.

scientific article published on 21 August 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

scientific article published on 20 June 2019

Potassium Versus Sodium Selectivity in Monovalent Ion Channel Selectivity Filters

scientific article published on 01 January 2016

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

scientific article

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

scientific article published on 24 December 2014

Selectivity Mechanism of the Voltage-gated Proton Channel, HV1

scientific article

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 ⬇️

scientific article published on March 13, 2012

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

scientific article published on 09 June 2013

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

scientific article published on 20 November 2020

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

scientific article published on 8 September 2017

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