Effects of monohydration on an adenine-thymine base pair
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1686-7 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1686-7 | ||
| 245 | 0 | 0 | |a Effects of monohydration on an adenine-thymine base pair |h [Elektronische Daten] |c [Sara Watanabe, Yudai Ogata, Tsutomu Kawatsu, Yukio Kawashima, Masanori Tachikawa] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Adenine-thymine base pair |2 nationallicence | |
| 690 | 7 | |a Microhydration |2 nationallicence | |
| 690 | 7 | |a Monohydration |2 nationallicence | |
| 690 | 7 | |a Nuclear quantum effect |2 nationallicence | |
| 690 | 7 | |a Path integral molecular dynamics |2 nationallicence | |
| 690 | 7 | |a Hydrogen bond |2 nationallicence | |
| 690 | 7 | |a Principal component analysis |2 nationallicence | |
| 700 | 1 | |a Watanabe |D Sara |u Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan |4 aut | |
| 700 | 1 | |a Ogata |D Yudai |u Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan |4 aut | |
| 700 | 1 | |a Kawatsu |D Tsutomu |u Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan |4 aut | |
| 700 | 1 | |a Kawashima |D Yukio |u Computational Chemistry Research Unit, RIKEN Advanced Institute for Computational Science (RIKEN AICS), Minatojima-minami-machi, Chuo-ku, 650-0047, Kobe, Hyogo, Japan |4 aut | |
| 700 | 1 | |a Tachikawa |D Masanori |u Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/7(2015-07-01), 1-12 |x 1432-881X |q 134:7<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1686-7 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1686-7 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Watanabe |D Sara |u Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ogata |D Yudai |u Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kawatsu |D Tsutomu |u Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kawashima |D Yukio |u Computational Chemistry Research Unit, RIKEN Advanced Institute for Computational Science (RIKEN AICS), Minatojima-minami-machi, Chuo-ku, 650-0047, Kobe, Hyogo, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Tachikawa |D Masanori |u Graduate School of Nanobioscience, Yokohama City University, 22-2 Seto, Kanazawa-ku, 236-0027, Yokohama-City, Kanagawa, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/7(2015-07-01), 1-12 |x 1432-881X |q 134:7<1 |1 2015 |2 134 |o 214 | ||