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Metallomics : Integrated Biometal Science|October 11, 2022
Holo-chromodulin: competition between the native Cr3+ and other biogenic cations (Fe3+, Fe2+, Mg2+, and Zn2+) for the binding sitesNikoleta Kircheva, Nikolay Toshev, Todor DudevPhysical Chemistry Chemical Physics : PCCP|September 22, 2018
How an electric field can modulate the metal ion selectivity of protein binding sites: insights from DFT/PCM calculationsTodor Dudev, Sonia Ilieva, Lyudmila DoudevaPhysical Chemistry Chemical Physics : PCCP|July 13, 2019
Electric field influence on the helical structure of peptides: insights from DFT/PCM computationsSonia Ilieva, Diana Cheshmedzhieva, Todor DudevMetallomics : Integrated Biometal Science|January 8, 2020
How mechanical forces can modulate the metal affinity and selectivity of metal binding sites in proteinsTodor Dudev, Luis Manuel Frutos, Obis CastañoThe Journal of Physical Chemistry. B|May 9, 2025
The Role of Axial Ligand in Determining the Mg2+/TM2+ (TM = Fe, Mn, Cu, Zn) Selectivity in ChlorophyllNikoleta Kircheva, Silvia Angelova, Valya Nikolova, et al.Inorganic Chemistry|January 31, 2017
Factors Governing the Host-Guest Interactions between IIA/IIB Group Metal Cations and α-Cyclodextrin: A DFT/CDM StudySilvia Angelova, Valia Nikolova, Nevse Molla, et al.Biomolecules|June 26, 2026
DFT Evaluation of Metal Ion Selectivity in Protein Phosphatase PPM1A: The Effect of Native Metal Type and Multiplicity on the Competition with Other Biogenic Contenders for the Active SiteNikoleta Kircheva, Vladislava Petkova, Silvia Angelova, et al.Molecules (Basel, Switzerland)|January 21, 2022
A DFT/PCM Study on the Affinity of Salinomycin to Bind Monovalent Metal CationsTodor Dudev, Diana Cheshmedzhieva, Peter Dorkov, et al.The Journal of Physical Chemistry. B|February 18, 2016
Gallium as a Therapeutic Agent: A Thermodynamic Evaluation of the Competition between Ga(3+) and Fe(3+) Ions in MetalloproteinsValia Nikolova, Silvia Angelova, Nikoleta Markova, et al.The Journal of Physical Chemistry. A|February 21, 2007
Polarization-consistent versus correlation-consistent basis sets in predicting molecular and spectroscopic propertiesTeobald Kupka, Carmay LimPageof 18