The effects of the metal ion substitution into the active site of metalloenzymes: A theoretical insight on some selected cases
A large number of enzymes need a metal ion to express their catalytic activity. Among the
different roles that metal ions can play in the catalytic event, the most common are their …
different roles that metal ions can play in the catalytic event, the most common are their …
Recent advances and promises in nitrile hydratase: from mechanism to industrial applications
Nitrile hydratase (NHase, EC 4.2. 1.84) is one type of metalloenzyme participating in the
biotransformation of nitriles into amides. Given its catalytic specificity in amide production …
biotransformation of nitriles into amides. Given its catalytic specificity in amide production …
Benchmarking density functional theory methods for metalloenzyme reactions: The introduction of the mme55 set
DA Wappett, L Goerigk - Journal of Chemical Theory and …, 2023 - ACS Publications
We present a new benchmark set of metalloenzyme model reaction energies and barrier
heights that we call MME55. The set contains 10 different enzymes, representing eight …
heights that we call MME55. The set contains 10 different enzymes, representing eight …
A multifunctional flavoprotein monooxygenase HspB for hydroxylation and CC cleavage of 6-hydroxy-3-succinoyl-pyridine
X Ouyang, G Liu, L Guo, G Wu, P Xu… - Applied and …, 2024 - Am Soc Microbiol
Flavoprotein monooxygenases catalyze reactions, including hydroxylation and epoxidation,
involved in the catabolism, detoxification, and biosynthesis of natural substrates and …
involved in the catabolism, detoxification, and biosynthesis of natural substrates and …
Viral RNA replication suppression of SARS-CoV-2: Atomistic insights into inhibition mechanisms of RdRp machinery by ddhCTP
G Ciardullo, A Parise, M Prejanò… - Journal of Chemical …, 2024 - ACS Publications
The nonstructural protein 12, known as RNA-dependent RNA polymerase (RdRp), is
essential for both replication and repair of the viral genome. The RdRp of SARS-CoV-2 has …
essential for both replication and repair of the viral genome. The RdRp of SARS-CoV-2 has …
Eliminating imaginary vibrational frequencies in quantum-chemical cluster models of enzymatic active sites
PE Bowling, S Dasgupta… - Journal of Chemical …, 2024 - ACS Publications
In constructing finite models of enzyme active sites for quantum-chemical calculations,
atoms at the periphery of the model must be constrained to prevent unphysical …
atoms at the periphery of the model must be constrained to prevent unphysical …
Mechanistic studies of a flavin monooxygenase: sulfur oxidation of dibenzothiophenes by DszC
Flavin monoxygenases (FMOs) are enzymes of increasing biotechnological (eg, crude oil
biodesulfurization) and pharmacological (eg, drug metabolism) interest that perform the …
biodesulfurization) and pharmacological (eg, drug metabolism) interest that perform the …
Investigation of nitrile hydration chemistry by two transition metal hydroxide complexes: Mn–OH and Ni–OH nitrile insertion chemistry
Herein we describe the synthesis of a series of nickel complexes, including the formation of
[(i PrPNHP) Ni (PMe3)][BPh4](i PrPNHP= HN (CH2CH2 (P i Pr2)) 2). The ability of this …
[(i PrPNHP) Ni (PMe3)][BPh4](i PrPNHP= HN (CH2CH2 (P i Pr2)) 2). The ability of this …
Understanding the catalytic machinery and the reaction pathway of the malonyl-acetyl transferase domain of human fatty acid synthase
Human fatty acid synthase (hFAS) is a large multienzyme that catalyzes all steps of fatty acid
synthesis, which is overexpressed in many cancer cells. Studies have shown that FAS …
synthesis, which is overexpressed in many cancer cells. Studies have shown that FAS …
Hydration of aromatic nitriles catalyzed by Mn-OH complexes: a rationalization from quantum chemical investigations
The nitrile hydration reaction mechanism catalyzed by a MnI (NH)-OH complex has been
elucidated by means of DFT computations, first exploring three mechanistic hypotheses …
elucidated by means of DFT computations, first exploring three mechanistic hypotheses …