Database support for computational chemistry
نویسنده
چکیده
In common with other computational science applications, computational chemistry applications have the need both for increasing the speed of calculations and for storing and viewing large amounts of specialized information. This paper addresses the latter of these two needs: a review of current literature in scientific data management shows computational chemistry to be fairly typical among scientific applications in its use of flat files as opposed to database systems. Good initial choices for certain input parameters would greatly improve the individual chemist's research efficacy and even the accuracy and performance of these computationally intensive experiments. Unfortunately, because of the high data management overhead, computerreadable results that could help in setting up future experiments are typically discarded once an experiment is complete. While the object-oriented paradigm appears adequate for modeling the required computational chemistry information, specific database technology necessary for implementing the application may as yet be lacking. To test this hypothesis, I performed both a conceptual database design and a functional specification for a computational chemistry database browser. This report describes those specifications, and identifies some challenges and research opportunities suggested by the computational chemistry information model.
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تاریخ انتشار 2017