XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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The potentials of the atoms around Mg2+ in the H-ras GTP complex and in the H-ras GDP complex
Takeshi Miyakawa,1 Ryota Morikawa1, Masako Takasu1, Kimikazu Sugimori2, Kazutomo Kawaguchi3, Hiroaki Saito3 and Hidemi Nagao3
1School of Life Sciences, Tokyo University of Pharmacy and Life Sciences, Japan

2Department of Physical Therapy, Kinjo University, Japan

3Institute of Science and Engineering, Kanazawa University, Japan
In the H-ras GTP complex and the H-ras GDP complex, the coordination bonds between Mg2+ and oxygen atoms are very important. We derived the potentials of atoms around Mg2+ in H-ras GTP complex and in the H-ras GDP complex by quantum chemical calculations in order to modify the AMBER fields ff03.
Because it is not clear if SER17 and THR35 have OH group around Mg2+, we consider two candidate subsystems. In one system, SER17 and THR35 have OH group, although in the other system, SER17 and THR35 have O- instead of OH group. The details will be shown at the presentation.


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