Toward enzyme-responsive polymersome drug delivery
In drug delivery, enzyme-responsive drug carriers are becoming increasingly relevant
because of the growing association of disease pathology with enzyme overexpression …
because of the growing association of disease pathology with enzyme overexpression …
Computational modeling of carbohydrate processing enzymes reactions
Carbohydrate processing enzymes are of biocatalytic interest. Glycoside hydrolases and the
recently discovered lytic polysaccharide monooxygenase for their use in biomass …
recently discovered lytic polysaccharide monooxygenase for their use in biomass …
The hydrolysis mechanism of a GH45 cellulase and its potential relation to lytic transglycosylase and expansin function
Family 45 glycoside hydrolases (GH45) are endoglucanases that are integral to cellulolytic
secretomes, and their ability to break down cellulose has been successfully exploited in …
secretomes, and their ability to break down cellulose has been successfully exploited in …
ATESA: an automated aimless shooting workflow
Transition path sampling methods are powerful tools for studying the dynamics of rare
events in molecular simulations. However, these methods are generally restricted to experts …
events in molecular simulations. However, these methods are generally restricted to experts …
Click-chemistry-based free Azide versus azido sugar detection enables rapid in vivo screening of Glycosynthase activity
Engineering of carbohydrate-active enzymes such as glycosynthases to enable
chemoenzymatic synthesis of bespoke oligosaccharides has been limited by the lack of …
chemoenzymatic synthesis of bespoke oligosaccharides has been limited by the lack of …
Mechanistic insight into the synthesis of fucooligosaccharides by α-L-fucosidase from Thermotoga maritima belonging to the GH29 family: in silico study
In recent years, the synthesis of human milk oligosaccharides, particularly
fucooligosaccharides, has been investigated. These oligosaccharides provide protection …
fucooligosaccharides, has been investigated. These oligosaccharides provide protection …
Quick and Accurate Estimates of Mutation Effects on Transition-State Stabilization of Enzymes from Molecular Simulations with Restrained Transition States
Data science and machine learning are revolutionizing enzyme engineering; however, high-
throughput simulations for screening large libraries of enzyme variants remain a challenge …
throughput simulations for screening large libraries of enzyme variants remain a challenge …
High-throughput screening of glycosynthases using azido sugars for oligosaccharides synthesis
Glycosynthases are mutant glycosyl hydrolases that can synthesize glycosidic bonds
between acceptor glycone/aglycone groups and activated donor sugars with suitable …
between acceptor glycone/aglycone groups and activated donor sugars with suitable …
Click-chemistry enabled directed evolution of glycosynthases for bespoke glycans synthesis
Engineering of carbohydrate-active enzymes like glycosynthases for chemoenzymatic
synthesis of bespoke oligosaccharides has been limited by the lack of suitable directed …
synthesis of bespoke oligosaccharides has been limited by the lack of suitable directed …
Machine learning assisted ligand binding energy prediction for in silico generated glycosyl hydrolase enzyme combinatorial mutant library
Molecular docking is a computational method used to predict the preferred binding
orientation of one molecule to another when bound to each other to form an energetically …
orientation of one molecule to another when bound to each other to form an energetically …