Catalytic reaction mechanism of glyoxalase II: A quantum mechanics/molecular mechanics study
Methylglyoxal (MG) is a reactive and toxic compound produced in carbohydrate, lipid, and
amino acid metabolism. The glyoxalase system is the main detoxifying route for MG and …
amino acid metabolism. The glyoxalase system is the main detoxifying route for MG and …
QM/MM study of the catalytic reaction of myrosinase; importance of assigning proper protonation states of active-site residues
Myrosinase from Sinapis alba hydrolyzes glycosidic bonds of β-dS-glucosides. The enzyme
shows an enhanced activity in the presence of l-ascorbic acid. In this work, we employed …
shows an enhanced activity in the presence of l-ascorbic acid. In this work, we employed …
QM/MM study of the catalytic reaction of aphid myrosinase
Brevicoryne brassicae, an aphid species, exclusively consumes plants from the
Brassicaceae family and employs a sophisticated defense mechanism involving a …
Brassicaceae family and employs a sophisticated defense mechanism involving a …
Expression, purification, characterization and in silico analysis of newly isolated hydrocarbon degrading bleomycin resistance dioxygenase
In the present investigation, we report cloning, expression, purification and characterization
of a novel Bleomycin Resistance Dioxygenase (BRPD). His-tagged fusion protein was …
of a novel Bleomycin Resistance Dioxygenase (BRPD). His-tagged fusion protein was …
Quantum mechanics/molecular mechanics study of the reaction mechanism of glyoxalase I
Glyoxalase I (GlxI) is a member of the glyoxalase system, which is important in cell
detoxification and converts hemithioacetals of methylglyoxal (a cytotoxic byproduct of sugar …
detoxification and converts hemithioacetals of methylglyoxal (a cytotoxic byproduct of sugar …
Discovery of new Glyoxalase I inhibitors by repurposing of FDA-approved drugs: An in silico study
This study employs structure-based in silico methodologies, including molecular docking
and molecular dynamics (MD) simulations, to screen approximately 2500 FDA-approved …
and molecular dynamics (MD) simulations, to screen approximately 2500 FDA-approved …
Two-substrate glyoxalase I mechanism: a quantum mechanics/molecular mechanics study
Glyoxalase I (GlxI) is an important enzyme that catalyzes the detoxification of methylglyoxal
(MG) with the help of glutathione (H-SG). It is currently unclear whether MG and H-SG are …
(MG) with the help of glutathione (H-SG). It is currently unclear whether MG and H-SG are …
Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations
In this study, we determine the acidity constants of methylthymol blue (MTB) and association
constants of its complexes with the ZnII, CuII, and FeII metal ions (MIs), through theoretical …
constants of its complexes with the ZnII, CuII, and FeII metal ions (MIs), through theoretical …
[HTML][HTML] QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I
We have performed quantum mechanics (QM), molecular mechanics (MM) and hybrid
QM/MM calculations to study the stereospecific proton exchange of glutathiohydroxyacetone …
QM/MM calculations to study the stereospecific proton exchange of glutathiohydroxyacetone …
Can a quantum mechanical cluster model explain the special stereospecificity of glyoxalase I?
Quantum mechanical (QM) cluster approach is a useful and convenient tool to study
mechanisms of enzymatic reactions. Our investigation is to propose a proper QM-cluster that …
mechanisms of enzymatic reactions. Our investigation is to propose a proper QM-cluster that …