The puckered conformations of furanose and pyranose carbohydrate rings are central to
analyzing the action of enzymes on carbohydrates. Enzyme reaction mechanisms are generally …

SÃren Kierkegaard wrote that Pietism is 'the one and only consequence of Christianity'. Praise
of this sort - particularly when coupled with Kierkegaard's significant personal connections …

Although the conformational preferences in glucose and galactose have been studied since
the early 1970s, only recently have the glucose and galactose hydroxymethyl populations …

Previously an adaptive reaction coordinate force biasing method based on probability
distributions has been used to calculate the free energy of conformation, configuration and …

Glycosylation of cellobiose hydrolase I (CBHI), is a key step in the processing and degradation
of cellulose. Here the pathways and barriers of the reaction are explored using the free …

Iridium(III) half-sandwich complexes containing 7-chloroquinoline-1,2,3-triazole hybrid
ligands were synthesised and their inhibitory activities evaluated against the Plasmodium …

This paper is a tutorial developed for the data analysis platform Galaxy. The purpose of Galaxy
is to make high-throughput computational data analysis, such as molecular dynamics, a …

ProtoCaller is a Python library distributed through Anaconda which automates relative
protein–ligand binding free energy calculations in GROMACS. It links a number of popular …

Understanding carbohydrate ring pucker is critical to rational design in materials and
pharmaceuticals. Recently we have generalized our adaptive reaction coordinate force biasing …

Biomolecular Reaction and Interaction Dynamics Global Environment (BRIDGE) is an open-source
web platform developed with the aim to provide an environment for the design of …