二価イオンの水和に関する理論化学的研究

菅原 貴弘; 相田 美砂子

doi:10.11545/ciqs.2014.0_P05

37th Symposium on Chemical Information and Computer Sciences, Toyohashi

DOI https://doi.org/10.11545/ciqs.2014.0_P05

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Poster Session

Theoretical study on the hydration of divalent ions

*Takahiro Sugahara, Misako Aida

Author information

Keywords: ab initio MO, QM/MM, hydration structure, two-body interaction energy

CONFERENCE PROCEEDINGS FREE ACCESS

Pages P05

Details

Abstract

Divalent ions play important roles in biological systems, such as in various proteins. Studying hydration structures and hydration energies of metal ions is important to elucidate how metal ions function in proteins. In this study, we focus on divalent ions such as Ca²⁺ and Mg²⁺ .Cluster hydration structures and two-body interaction energies are calculated using ab initio MO method. Hydration structures in droplet model are calculated using QM/MM method. We reveal that the hydration structures of metal ions in cluster models are not always same as those in droplet model.

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