SUPPLEMENTARY MATERIAL

Effects of a monohydration on an adenine-thymine base pair

Sara Watanabe1, Yudai Ogata1, Tsutomu Kawatsu1,2, Yukio Kawashima3, and Masanori Tachikawa1*

1 Graduate school of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, Yokohama-shi, Kanagawa 236-0027, Japan

2 Graduate School of Arts and Sciences, The University of Tokyo, 4-6-1 Komaba, Meguroku, Tokyo 153-8902, Japan

3 RIKEN Advanced Institute for Computational Science (RIKEN AICS) Computational Chemistry Research Unit, Minatojima-minami-machi,

Chuo-ku, Kobe, Hyogo, 650-0047, Japan

* Corresponding author: tachi@yokohama-cu.ac.jp

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Tab. S1: Standard deviations of distributions with respect to RN 1 O1, RN 2 N '2, RN 1 H 1, RH 2 N ' 2, RH 1… O1, RN 2 … H 2,θN 1−H1 … O1, θN 2 … H 2−N '2, and RO1 Ow,

RN 1Ow for AT-I, AT-WA and AT-WB with classical (Cla.) and quantum (Qm.) simulations. Also, the equilibrium values (Eq.) are shown.

　 　 Standard diviations

　 　 RN 1 O1 RN 2 N '2 RN 1 H 1 RH 2 N ' 2 RH 1… O1RN 2… H 2 θN 1−H1 … O1θN 2… H 2−N '2 RO1 Ow RN 1Ow

AT-I Eq. - - - - - - - - - -

Cla. 0.114 0.108 0.024 0.027 0.119 0.119 6.2 6.1 - -

Qm. 0.122 0.108 0.079 0.082 0.148 0.142 8.9 8.7 - -

AT-WA Eq. - - - - - - - - - -

Cla. 0.117 0.097 0.022 0.026 0.122 0.108 5.9 5.5 0.125 -

Qm. 0.126 0.109 0.078 0.082 0.152 0.143 9.8 9.1 0.131 -

AT-WB Eq. - - - - - - - - - -

Cla. 0.130 0.109 0.023 0.027 0.137 0.121 6.3 5.8 - 0.119

Qm. 0.142 0.118 0.079 0.081 0.168 0.148 9.3 8.7 - 0.127

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FIGURE CAPTIONS

Fig. S1: Distributions of RN 1H 1, RH 2 N ' 2, RH 1… O1, RN 2… H 2,θN 1−H1 … O1 and θN 2 … H 2−N '2 for

AT-WA with the classical and quantum simulations. The black dashed and red solid

curves represent the classical and quantum simulations, respectively. The vertical blue

dashed-dotted line represents the equilibrium bond length obtained by the PM6-DH+

method.

Fig. S2: Distributions of RN 1 O1, RN 2 N '2, RN 1 H 1, RH 2 N ' 2, RH 1… O1, RN 2 … H 2,θN 1−H1 … O1,

and θN 2 … H 2−N '2 for AT-WB with the classical and quantum simulations. The black

dashed and red solid curves represent the classical and quantum simulations,

respectively. The vertical blue dashed-dotted line represents the equilibrium bond

length obtained by the PM6-DH+ method.

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Fig. S1: S. Watanabe et al.

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Fig. S2: S. Watanabe et al.

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