The stability of oxygen‐centered radicals and its response to hydrogen bonding interactions
V Korotenko, H Zipse - Journal of Computational Chemistry, 2024 - Wiley Online Library
The stability of various alkoxy/aryloxy/peroxy radicals, as well as TEMPO and triplet
dioxygen (3O2) has been explored at a variety of theoretical levels. Good correlations …
dioxygen (3O2) has been explored at a variety of theoretical levels. Good correlations …
Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B12
We present a series of QM/MM calculations aimed at understanding the mechanism of the
biological dehydration of glycerol. Strikingly and unusually, this process is catalyzed by two …
biological dehydration of glycerol. Strikingly and unusually, this process is catalyzed by two …
Catalytic mechanism of the glycyl radical enzyme 4-hydroxyphenylacetate decarboxylase from continuum electrostatic and QC/MM calculations
Using continuum electrostatics and QC/MM calculations, we investigate the catalytic cycle of
the glycyl radical enzyme 4-hydroxyphenylacetate decarboxylase, an enzyme involved in …
the glycyl radical enzyme 4-hydroxyphenylacetate decarboxylase, an enzyme involved in …
Demystifying the catalytic pathway of Mycobacterium tuberculosis isocitrate lyase
Pulmonary tuberculosis, caused by Mycobacterium tuberculosis, is one of the most
persistent diseases leading to death in humans. As one of the key targets during the …
persistent diseases leading to death in humans. As one of the key targets during the …
Probing the catalytic mechanism involved in the isocitrate lyase superfamily: hybrid quantum mechanical/molecular mechanical calculations on 2, 3-dimethylmalate …
The isocitrate lyase (ICL) superfamily catalyzes the cleavage of the C (2)–C (3) bond of
various α-hydroxy acid substrates. Members of the family are found in bacteria, fungi, and …
various α-hydroxy acid substrates. Members of the family are found in bacteria, fungi, and …
Theoretical Studies of Radical Enzymes
The understanding of the mechanisms of radical enzymes has benefited greatly from the
contribution of theoretical computations. This review highlights the success for a series of …
contribution of theoretical computations. This review highlights the success for a series of …