Conclusions
Here, we described several new features of GridMol version 2.0,
including grid-based visualized implementation of FLSMs (MFCC and FMO)
and visual analysis of OPT and IRC calculations. We demonstrated its
effectiveness using benchmark examples and assessed DFT (with empirical
dispersion correction) results using two protein–ligand complexes for
comparison of different DFT methods for MFCC. Parallel-scalability tests
indicated that MFCC interfaced with the LSSCF module in BDF and X-Pol
achieved a high level of efficiency. GAMESS/FMO, combined with the TS
method, was used to illustrate the dissociation mechanism for
ligand-AB3 LTDs. The findings confirmed that this
version of GridMol is easily accessible to non-experts hoping to augment
their experimental results with computational insights. However, further
research to expand analysis of reaction mechanisms associated with LTDs,
such as MD simulations combined with the FMO method, is desirable.
Future GridMol implementations should consider including other FLSM
methods, such as EE-GMFCC, GEBF, and the ability for 3D visualization
(e.g., molecular orbital visualization). Furthermore, due to defects in
the JAVA applet, the HTML-based web page requires reconstruction to
offer a better user experience.