David R. Bevan

TL;DR: Results indicate that a finite level of hydration around the Asp23-Lys28 salt bridge is crucial to protofibril stability, while mutation of Phe19 to glycine has no effect on the binding free energy of the terminal peptide.

TL;DR: GridMAT‐MD is a new program developed to aid in the analysis of lipid bilayers from molecular dynamics simulations, which reads a GROMACS coordinate file and generates two types of data: a two‐dimensional contour plot depicting membrane thickness, and a polygon‐based tessellation of the individual lipid headgroups.

TL;DR: The completion of the Arabidopsis thalianagenome sequencing project has enabled us, for the first time, to determine the total number of GH Family 1 members in a higher plant and to investigate the substrate specificity of each mature hydrolase after its heterologous expression in the Pichia pastoris expression system.

TL;DR: It is found that partial atomic charges generated by PRODRG are largely incompatible with GROMos force fields, and the behavior of these systems deviates substantially from that of simulations using GROMOS parameters.

TL;DR: The mechanism and the site of substrate (i.e., aglycone) recognition and specificity were investigated in maize beta-glucosidase (Glu1) by x-ray crystallography by using crystals of a catalytically inactive mutant in complex with the natural substrate DIMBOAGlc and competitive inhibitor para-hydroxy-S-mandelonitrile beta- glucoside (dhurrin).