Efficient prediction of reaction paths through molecular graph and reaction network analysis

Author:

Kim Yeonjoon1234ORCID,Kim Jin Woo1234ORCID,Kim Zeehyo1234ORCID,Kim Woo Youn1234ORCID

Affiliation:

1. Department of Chemistry

2. KAIST

3. Daejeon 34141

4. Korea

Abstract

A minimal subnetwork is extracted from a very complex full network upon exploring the reaction pathways connecting reactants and products with minimum dissociation and formation of chemical bonds. Such a process reduces computational cost and correctly predicts the pathway for two representative reactions.

Funder

National Research Foundation of Korea

Korea Institute of Science and Technology Information

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

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5. C. Levinthal , in Mossbauer Spectroscopy in Biological Systems: Proceedings of a Meeting Held at Allerton House , ed. J. T. P. DeBrunner and E. Munck , University of Illinois Press , Monticello, IL , 1969 , p. 22

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