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Computational Biology and Chemistry|November 14, 2022
Competition between Ag+ and Ni2+ in nickel enzymes: Implications for the Ag+ antibacterial activityStefan Dobrev, Nikoleta Kircheva, Valya Nikolova, et al.Physical Chemistry Chemical Physics : PCCP|June 30, 2023
Electrostatic interactions - key determinants of the metal selectivity in La3+ and Ca2+ binding proteinsSilvia Angelova, Nikoleta Kircheva, Valya Nikolova, et al.Inorganic Chemistry|June 20, 2022
Theoretical Insight into the Phosphate-Targeted Silver's Antibacterial Action: Differentiation between Gram (+) and Gram (-) BacteriaNikoleta Kircheva, Stefan Dobrev, Valya Nikolova, et al.The Journal of Physical Chemistry. B|September 9, 2017
α-Cyclodextrin: How Effectively Can Its Hydrophobic Cavity Be Hydrated?Silvia Angelova, Valya Nikolova, Stiliyana Pereva, et al.Inorganic Chemistry|November 20, 2020
Zinc and Its Critical Role in Retinitis pigmentosa: Insights from DFT/SMD CalculationsNikoleta Kircheva, Stefan Dobrev, Valya Nikolova, et al.Molecules (Basel, Switzerland)|January 28, 2026
Metal Preference Hierarchy in the HDAC8 Active Site: A DFT StudyNikolay Toshev, Diana Cheshmedzhieva, Yordanka Uzunova, et al.Journal of the American Chemical Society|February 26, 2004
Factors governing the protonation state of Zn-bound histidine in proteins: a DFT/CDM studyYen-lin Lin, Carmay LimJournal of the American Chemical Society|March 31, 2005
Zn protein simulations including charge transfer and local polarization effectsDmitri V Sakharov, Carmay LimNucleic Acids Research|November 8, 2008
Common physical basis of macromolecule-binding sites in proteinsYao Chi Chen, Carmay LimJournal of Chemical Theory and Computation|March 21, 2020
Sensitivity of Functional Loop Conformations on Long-Range Electrostatics: Implications for M20 Loop Dynamics in E. coli Dihydrofolate ReductaseC Satheesan Babu, Carmay LimPageof 18