Journal of Computer Chemistry, Japan [No.2015-0048] Published online by J-STAGE<Title:> “Maizo”-chemistry Project: toward Molecular- and Reaction Discovery from Quantum Mechanical Global Reaction Route Mappings
<Author(s):> Hiroko Satoh, Tomohiro Oda, Kumiyo Nakakoji, Takeaki Uno, Satoru Iwata, Koichi Ohno
<Corresponding author E-Mill:> hsatoh(at)nii.ac.jp<Abstract:> We have launched a project called “Maizo”-chemistry, which is aimed toward molecular- and reaction discovery based on big data of quantum mechanical global reaction route mappings. The global reaction data includes equilibrium structures (EQs), dissociation channels (DCs), and transition structures (TSs), which are automatically calculated by a global search on a potential energy surface using the GRRM (global reaction route mapping) method. Applications to molecular- and synthesis design are an important part of the project. Machine learning and visualization techniques as well as chemoinformatics methods are essential to acquire useful information from the large reaction data space. We describe here a software system, RMapViewer, which we have developed to visualize and analyze the GRRM outputs.
<Keywords:> Maizo-chemistry project, Global reaction route mapping (GRRM), Database, Quantum chemical calculation, RMapViewer, Minimum energy path
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/3/14_2015-0048/_article/-char/ja/