caa a22 4500 605488606 CHVBK 20210128100456.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00214-015-1722-7 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1722-7 Gauche effects of glucopyranose by QM/MM-MD simulations [Elektronische Daten] [Nizam Uddin, Manik Ghosh, Tae Choi, Cheol Choi] 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. Springer-Verlag Berlin Heidelberg, 2015 Gauche effects nationallicence Glucopyranose nationallicence QM/MM-MD simulations nationallicence Uddin Nizam Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, Republic of Korea aut Ghosh Manik Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, Republic of Korea aut Choi Tae Department of Chemical Engineering Education, Chungnam National University, 305-764, Daejeon, Republic of Korea aut Choi Cheol Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, Republic of Korea aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/11(2015-11-01), 1-10 1432-881X 134:11<1 2015 134 214 https://doi.org/10.1007/s00214-015-1722-7 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/s00214-015-1722-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Uddin Nizam Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, Republic of Korea aut NATIONALLICENCE 700 1- Ghosh Manik Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, Republic of Korea aut NATIONALLICENCE 700 1- Choi Tae Department of Chemical Engineering Education, Chungnam National University, 305-764, Daejeon, Republic of Korea aut NATIONALLICENCE 700 1- Choi Cheol Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, Republic of Korea aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/11(2015-11-01), 1-10 1432-881X 134:11<1 2015 134 214