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Journal of Computational Chemistry|December 30, 2014
Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable molecular mechanics/dynamics simulationsTodor Dudev, Mike Devereux, Markus Meuwly, et al.Molecules (Basel, Switzerland)|January 8, 2023
How Theoretical Evaluations Can Generate Guidelines for Designing/Engineering Metalloproteins with Desired Metal Affinity and SelectivityTodor DudevScientific Reports|May 9, 2015
Selectivity Mechanism of the Voltage-gated Proton Channel, HV1Todor Dudev, Boris Musset, Deri Morgan, et al.Inorganic Chemistry|December 20, 2016
Determinants of Fe2+ over M2+ (M = Mg, Mn, Zn) Selectivity in Non-Heme Iron ProteinsTodor Dudev, Valia NikolovaJournal of Molecular Modeling|February 4, 2017
How the extra methylene group affects the ligation properties of Glu vs. Asp and Gln vs. Asn amino acids: a DFT/PCM studyTodor Dudev, Lyudmila DoudevaThe Journal of Physical Chemistry. B|June 11, 2019
Novel Insights into Gallium's Mechanism of Therapeutic Action: A DFT/PCM Study of the Interaction between Ga3+ and Ribonucleotide Reductase SubstratesNikoleta Kircheva, Todor DudevInorganic Chemistry|April 15, 2020
Gallium as an Antibacterial Agent: A DFT/SMD Study of the Ga3+/Fe3+ Competition for Binding Bacterial SiderophoresNikoleta Kircheva, Todor DudevJournal of Inorganic Biochemistry|November 19, 2020
Competition between abiogenic and biogenic metal cations in biological systems: Mechanisms of gallium's anticancer and antibacterial effectNikoleta Kircheva, Todor DudevJournal of Molecular Modeling|February 16, 2018
Competition between abiogenic Al3+ and native Mg2+, Fe2+ and Zn2+ ions in protein binding sites: implications for aluminum toxicityTodor Dudev, Diana Cheshmedzhieva, Lyudmila DoudevaMolecules (Basel, Switzerland)|May 11, 2024
Carbonic Anhydrases: Different Active Sites, Same Metal Selectivity RulesNikoleta Kircheva, Silvia Angelova, Todor DudevPageof 18