myPresto Portal ver.1.1.97 released

Functional additions

• In addition to RESP/6-31+G** (6-31+G(d,p)), RESP/6-31G* (6-31+G(d)), which is faster, can be calculated by Ab-initio quantum chemical calculation software platypus-QM for charge calculation of compounds using RESP.
• RESP charge calculations were not possible when the input molecule to the platypus-QM program had an atom name not supported by platypus-QM, but now RESP charge calculations are possible with atomic name conversion.
• The new version of GROMACS allows up to 10 consecutive MD calculations, instead of the previous version which allowed up to 2 consecutive MD calculations under different conditions, in order to carefully mitigate molecular distortion and atomic collisions in a multi-step manner in fragile systems such as RNA and membrane systems.

• When sievgene2 is selected as the docking program, it is now possible to select whether or not to generate ring conformers in the [Generate ring conformers] option.

Bug Fixes

• Fixed a bug that the PDB file conversion process could not work correctly when the input mmcif file contains residue names of more than 5 characters.
• Fixed a bug that the RMSD values in the display list of docking calculation results by sievgene2 were incorrectly displayed.