Supachai WanprakhonAnan TongraarTeerakiat KerdcharoenSuranaree University of TechnologyMahidol University2018-05-032018-05-032011-12-07Chemical Physics Letters. Vol.517, No.4-6 (2011), 171-175000926142-s2.0-82455210937https://repository.li.mahidol.ac.th/handle/20.500.14594/11685Molecular dynamics (MD) simulations based on the conventional QM/MM scheme and ONIOM-XS method have been performed to investigate structural and dynamical properties of K + and Ca 2+ in water. Regarding the detailed analyses of the ONIOM-XS MD trajectories, the average hydration numbers for K + and Ca 2+ were found to be 6.3 and 7.6, respectively, compared with the corresponding values of 7.0 and 7.8 derived by the conventional QM/MM simulations. Together with the significant difference found in the comparison of the dynamics details, the ONIOM-XS method clearly shows its capability in predicting more reliable detailed knowledge of these hydrated ions. © 2011 Elsevier B.V. All rights reserved.Mahidol UniversityChemistryPhysics and AstronomyArticleSCOPUS10.1016/j.cplett.2011.10.048