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National Repository of Grey Literature 2 records found  Search took 0.01 seconds. 
Metal-Ion Selectivity from Quantum-Chemical Perspective
 Gutten, Ondrej ; Rulíšek, Lubomír (advisor) ; Dudev, Todor (referee) ; Baldauf, Carsten (referee)
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
Detailed record
Metal-Ion Selectivity from Quantum-Chemical Perspective
 Gutten, Ondrej ; Rulíšek, Lubomír (advisor) ; Dudev, Todor (referee) ; Baldauf, Carsten (referee)
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
Detailed record

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