myPresto Portal ver.1.1.87 released

Additional Functions

• The glycan molecule is recognized in the initial display, and it is distinguished from gly(purple) and displayed in the tree display.
• The glycan molecule is displayed as SNFG in the 3D view. The default display is a superposition of ball and stick and SNFG.
• In the Ribbon, Cartoon, and Tube display, glycan molecules were made to display SNFG.
• However, myPresto does not support GLYCAM force fields for glycans, so MD and docking calculations are performed for glycans in the same force field as the compound (default GAFF2.1). Therefore, glycans are recognized and displayed as compounds after the force field is generated (gly(purple)->lig(pink) in the tree view).
• Glycan molecules can be molecularly edited the same as compounds (same functionality as in previous versions).
• Save PDB] in the [MD Analysis] screen is enabled when a trajectory file is input.
• [save PDB] in the [MD Analysis] screen can now output thinned data based on the number of time steps entered in [Step] as in [Save Animation] (if you do not want to thin the data, enter 1 in [Step]).
• Improvement of the phenomenon that the initial display does not show proteins with a small number of atoms.
• In the post-processing of MD calculation in GROMACS, the temporary xtc file generated when executing gmx trjconv is deleted because the size of the xtc file is expected to be huge.