caa a22 4500 605487456 CHVBK 20210128100450.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1007/s00214-015-1686-7 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1686-7 Effects of monohydration on an adenine-thymine base pair [Elektronische Daten] [Sara Watanabe, Yudai Ogata, Tsutomu Kawatsu, Yukio Kawashima, Masanori Tachikawa] We analyzed the monohydration effect on the hydrogen-bonded structure between the adenine-thymine base pair using path integral molecular dynamics simulations including the nuclear quantum and thermal effects. We focused on two monohydration models for an adenine-thymine base pair with a water molecule bound to each adenine and thymine site. The adenine-thymine base pair without a water molecule was also discussed to reveal the role of a water molecule in monohydrated models. We found that the monohydration effect varies depending on the location of the water molecule. The monohydration effect on the inter-molecular motions is also investigated using the principle component analysis. The monohydration alters the inter-molecular motions of adenine-thymine base pair. We found that the nuclear quantum effect on the motion depends on the positions of the bound water molecule. The nuclear quantum effect on the hydrogen-bonded structure of adenine, thymine and water molecules is rather small, but we found significantly large nuclear quantum effect on the inter-molecular motions of the monohydrated base pair systems. Springer-Verlag Berlin Heidelberg, 2015 Adenine-thymine base pair nationallicence Microhydration nationallicence Monohydration nationallicence Nuclear quantum effect nationallicence Path integral molecular dynamics nationallicence Hydrogen bond nationallicence Principal component analysis nationallicence Watanabe Sara Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan aut Ogata Yudai Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan aut Kawatsu Tsutomu Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan aut Kawashima Yukio Computational Chemistry Research Unit, RIKEN Advanced Institute for Computational Science (RIKEN AICS), Minatojima-minami-machi, Chuo-ku, 650-0047, Kobe, Hyogo, Japan aut Tachikawa Masanori Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/7(2015-07-01), 1-12 1432-881X 134:7<1 2015 134 214 https://doi.org/10.1007/s00214-015-1686-7 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1686-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Watanabe Sara Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan aut NATIONALLICENCE 700 1- Ogata Yudai Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan aut NATIONALLICENCE 700 1- Kawatsu Tsutomu Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan aut NATIONALLICENCE 700 1- Kawashima Yukio Computational Chemistry Research Unit, RIKEN Advanced Institute for Computational Science (RIKEN AICS), Minatojima-minami-machi, Chuo-ku, 650-0047, Kobe, Hyogo, Japan aut NATIONALLICENCE 700 1- Tachikawa Masanori Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/7(2015-07-01), 1-12 1432-881X 134:7<1 2015 134 214