Survey Study on the Status of Using Computational
Chemistry Tools through the Analysis of the Papers in the
Chemistry Field
Bu Young Ahn1, Ji Young Kim1, Kum Won Cho1, Jin-Woo Sung1,
Myung-sun Lee1, & Ji Young Cha2
1Korea
Institute of Science and Technology Information, 335 Gwahangro,
Yuseong, Daejeon, 305-806, KOREA,
{ahnyoung, yes, jwsung, mslee}@kisti.re.kr
2Hannam University, 133 Ojeong-dong, Deadeok, Deajeon, 306-791, KOREA,
fuhaha1231@nate.com
Recently, computational science using cyber-infrastructure is getting more
attentions as the processing capability of the computers is increasing. Among
various areas in this field, utilizing the computers in the research of
computational chemistry that requires complex computation and simulation of
the high capacity data is very important. Computational chemistry can be
summarized as a field of chemistry handling the problems of theoretical
chemistry utilizing the computation methods using the computers in short. High
performance computers and computational chemistry tools for processing and
analyzing the data are essential for both theoretical and experimental
researchers in the field of computational chemistry. The importance of the
computational science affects not only the chemistry but also material science
and biology. As the quality of the outcome of the research in any area depends
on the level of understanding of the molecular structures and functions, proper
computing resources (hardware, analysis tools, network, etc), i.e. cyberinfrastructure have to be deployed in order to conduct the successful research.
This paper is to survey and analyze the most popular type of tools among the
various computational chemistry tools through the investigation of the web sites
in biology and chemistry that provide the cyber-infrastructure based services in
other countries. For this purpose, 1) world well-known web sites in biology and
chemistry areas such as GridChem, CICC, and NBCR were investigated, 2)
papers published using the investigated web sites were collected, 3) the status
of the usage of the computational chemistry tools shown in the papers were
reviewed, 4) and the most widely used computational chemistry tools based on
this research will be implemented on the KISTI’s cyber-infrastructure to
improve the efficiency of the research by providing the system to the
researchers in the field of computation chemistry.