Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms
Quantum mechanics/molecular mechanics (QM/MM) methods offer a very appealing option
for the computational study of enzymatic reaction mechanisms, by separating the problem …
for the computational study of enzymatic reaction mechanisms, by separating the problem …
Vanadium and proteins: Uptake, transport, structure, activity and function
Vanadium is an element ubiquitously present in our planet's crust and thus there are several
organisms that use vanadium for activity or function of proteins. Examples are the vanadium …
organisms that use vanadium for activity or function of proteins. Examples are the vanadium …
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 …
Mechanism for the synthesis of medium-chain 1-alkenes from fatty acids catalyzed by binuclear iron UndA decarboxylase
Y Wang, SL Chen - Journal of Catalysis, 2023 - Elsevier
Terminal olefins synthesized by the decarboxylation of fatty acids are important platform
chemicals. PfUndA is a nonheme di-iron oxidase capable of converting medium-chain (C …
chemicals. PfUndA is a nonheme di-iron oxidase capable of converting medium-chain (C …
Recent application of calculations of metal complexes based on density functional theory
SC Qi, J Hayashi, L Zhang - RSC advances, 2016 - pubs.rsc.org
Density functional theory (DFT) has become a widely applied computational tool in most
chemistry fields. Because of its applicability, DFT calculations involving metal complexes are …
chemistry fields. Because of its applicability, DFT calculations involving metal complexes are …
How Can Methanol Dehydrogenase from Methylacidiphilum fumariolicum Work with the Alien CeIII Ion in the Active Center? A Theoretical Study
Lanthanides are an example of nonbiogenic metal species and have been widely used in
crystallographic and spectroscopic studies to probe Mg2+/Ca2+ binding sites in …
crystallographic and spectroscopic studies to probe Mg2+/Ca2+ binding sites in …
A key piece in the global N-cycle: The N–N bond formation presented by heme-dependent hydrazine synthase
JX Su, SL Chen - ACS Catalysis, 2021 - ACS Publications
Responsible for the critical step of N–N bond formation in the global N-cycle, hydrazine
synthase (HZS), a heme-dependent enzyme, catalyzes the production of hydrazine (N2H4) …
synthase (HZS), a heme-dependent enzyme, catalyzes the production of hydrazine (N2H4) …
Improving the catalytic power of the DszD enzyme for the biodesulfurization of crude oil and derivatives
The enhancement of the catalytic power of enzymes is a subject of enormous interest both
for science and for industry. The latter, in particular, due to the vast applications enzymes …
for science and for industry. The latter, in particular, due to the vast applications enzymes …
How lanthanide ions affect the addition–elimination step of methanol dehydrogenases
The recently discovered methanol dehydrogenase, XoxF, is a widespread enzyme used by
methylotrophic bacteria to oxidize methanol for carbon and energy, and requires lanthanide …
methylotrophic bacteria to oxidize methanol for carbon and energy, and requires lanthanide …
Insights into the key interactions between human protein phosphatase 5 and cantharidin using molecular dynamics and site-directed mutagenesis bioassays
Serine/threonine protein phosphatase 5 (PP5) is a promising novel target for anticancer
therapies. This work aims to uncover the key interactions at the atomic level between PP5 …
therapies. This work aims to uncover the key interactions at the atomic level between PP5 …