Gauche effects of glucopyranose by QM/MM-MD simulations
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| 008 | 210128e20151101xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-015-1722-7 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1722-7 | ||
| 245 | 0 | 0 | |a Gauche effects of glucopyranose by QM/MM-MD simulations |h [Elektronische Daten] |c [Nizam Uddin, Manik Ghosh, Tae Choi, Cheol Choi] |
| 520 | 3 | |a Both ab initio cluster calculations and quantum mechanics/molecular mechanics molecular dynamics (QM/MM-MD) simulations were utilized in the conformational study of glucopyranose. The relative populations of gauche-gauche (GG), gauche-trans (GT), and trans-gauche (TG) by QM/MM-MD closely reproduced the experimental observation where the population of TG is much less than that of the others. Radial distribution functions revealed the less solvated TG as compared to GG and GT. The local structural analysis further showed that a bridging water between O6 and O5 of glucopyranose is missing especially in TG. In short, our newly developed QM/MM-MD method yielded a consistent result with previous studies, in which the gauche effect in glucopyranose comes from the efficient solvation of GG and GT by bridging water. In addition, detailed structural information for the gauche effect has been deduced from our simulations. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Gauche effects |2 nationallicence | |
| 690 | 7 | |a Glucopyranose |2 nationallicence | |
| 690 | 7 | |a QM/MM-MD simulations |2 nationallicence | |
| 700 | 1 | |a Uddin |D Nizam |u Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, Republic of Korea |4 aut | |
| 700 | 1 | |a Ghosh |D Manik |u Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, Republic of Korea |4 aut | |
| 700 | 1 | |a Choi |D Tae |u Department of Chemical Engineering Education, Chungnam National University, 305-764, Daejeon, Republic of Korea |4 aut | |
| 700 | 1 | |a Choi |D Cheol |u Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, Republic of Korea |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/11(2015-11-01), 1-10 |x 1432-881X |q 134:11<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1722-7 |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/s00214-015-1722-7 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Uddin |D Nizam |u Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, Republic of Korea |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ghosh |D Manik |u Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, Republic of Korea |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Choi |D Tae |u Department of Chemical Engineering Education, Chungnam National University, 305-764, Daejeon, Republic of Korea |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Choi |D Cheol |u Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, Republic of Korea |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/11(2015-11-01), 1-10 |x 1432-881X |q 134:11<1 |1 2015 |2 134 |o 214 | ||