In this work, we studied the catalytic mechanism of human pancreatic α-amylase (HPA). Our goal was to determine the catalytic mechanism of HPA with atomic detail using computational methods. We demonstrated that the HPA catalytic mechanism consists of two steps, the first of which (glycosylation step) involves breaking the glycosidic bond to culminate in the formation of a covalent intermediate. The second (deglycosylation step) consists of the addition of a water molecule to release the enzyme/substrate covalent intermediate, completing the hydrolysis of the sugar. The active site was very open to the solvent. Our mechanism basically differs from the previously proposed mechanism by having two water molecules instead of only one near the a...
We investigated the catalytic mechanism of α-1,4-glucan lyases using a full QM DFT approach based on...
Carbohydrate-active enzymes (CAZymes) are responsible for the synthesis, modification and degradatio...
Celiac sprue, also known as gluten-sensitive enteropathy, is a chronic disease suffered by approxima...
Human pancreatic α-amylase (HPA) is known to hydrolyze maltooligosaccharides with retention of anom...
The excessive consumption of starch in human diets is associated with highly prevalent chronic metab...
The subset of catalytically competent conformations can be significantly small in comparison with th...
Part of the BioExcel Virtual Workshop on Best Practices in QM/MM Simulation of Biomolecular Systems ...
The glycosylation of cell surface proteins plays a crucial role in a multitude of biological process...
Part of the BioExcel Virtual Workshop on Best Practices in QM/MM Simulation of Biomolecular Systems ...
The glycosylation of cell surface proteins plays a crucial role in a multitude of biological pro-ces...
Glycoside hydrolase enzymes are important for hydrolyzing the β-1,4 glycosidic bond in polysaccharid...
The majority of retaining α-glycosidases are believed to adopt the classical double displacement mec...
Amylomaltases are glycosyl hydrolases belonging to glycoside hydrolase family 77 that are capable of...
α-Retaining glycosidases are a class of hydrolytic enzymes that cleave α-glycosidic linkages with n...
Amylomaltases are glycosyl hydrolases belonging to glycoside hydrolase family 77 that are capable of...
We investigated the catalytic mechanism of α-1,4-glucan lyases using a full QM DFT approach based on...
Carbohydrate-active enzymes (CAZymes) are responsible for the synthesis, modification and degradatio...
Celiac sprue, also known as gluten-sensitive enteropathy, is a chronic disease suffered by approxima...
Human pancreatic α-amylase (HPA) is known to hydrolyze maltooligosaccharides with retention of anom...
The excessive consumption of starch in human diets is associated with highly prevalent chronic metab...
The subset of catalytically competent conformations can be significantly small in comparison with th...
Part of the BioExcel Virtual Workshop on Best Practices in QM/MM Simulation of Biomolecular Systems ...
The glycosylation of cell surface proteins plays a crucial role in a multitude of biological process...
Part of the BioExcel Virtual Workshop on Best Practices in QM/MM Simulation of Biomolecular Systems ...
The glycosylation of cell surface proteins plays a crucial role in a multitude of biological pro-ces...
Glycoside hydrolase enzymes are important for hydrolyzing the β-1,4 glycosidic bond in polysaccharid...
The majority of retaining α-glycosidases are believed to adopt the classical double displacement mec...
Amylomaltases are glycosyl hydrolases belonging to glycoside hydrolase family 77 that are capable of...
α-Retaining glycosidases are a class of hydrolytic enzymes that cleave α-glycosidic linkages with n...
Amylomaltases are glycosyl hydrolases belonging to glycoside hydrolase family 77 that are capable of...
We investigated the catalytic mechanism of α-1,4-glucan lyases using a full QM DFT approach based on...
Carbohydrate-active enzymes (CAZymes) are responsible for the synthesis, modification and degradatio...
Celiac sprue, also known as gluten-sensitive enteropathy, is a chronic disease suffered by approxima...