Metal ions are a tempting tool for organisms thanks to the diversity of func- tions they have to offer, if they can be distinguished properly. Examining metal-ion selectivity computationally is challenging mainly due to complex- ity of electronic structure and solvation effects. A DFT-based protocol for predicting metal-ion selectivity of metal-binding systems was developed. The most essential part of the thesis is discussion of the magnitudes and sources of inherent errors, both for metal-ion complexes and small peptides. The thesis connects the work of four original papers. It includes computational and ex- perimental benchmarks, a case-study validating the computational protocol for obtaining energetic and structural insights, and attempts applying the protocol to peptidic systems. ii
Identifer | oai:union.ndltd.org:nusl.cz/oai:invenio.nusl.cz:379155 |
Date | January 2018 |
Creators | Gutten, Ondrej |
Contributors | Rulíšek, Lubomír, Dudev, Todor, Baldauf, Carsten |
Source Sets | Czech ETDs |
Language | English |
Detected Language | English |
Type | info:eu-repo/semantics/doctoralThesis |
Rights | info:eu-repo/semantics/restrictedAccess |
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