Na+, K+ and Tl+ Hydration from QM/MM Computations and MD Simulations with a Polarizable Force Field

作者：Lev Bogdan B; Salahub Dennis R; Noskov Sergei Yu^*

来源：Interdisciplinary Sciences, Computational Life Sciences, 2010, 2(1): 12-20.

DOI：10.1007/s12539-010-0097-7

• MD simulations
• QM/MM
• polarizable force field
• ion solvation
• coordination shell

The hydration of three different monovalent cations was studied with a number of theoretical approaches ranging from classical MD simulations to MD simulations with a polarizable force field and finally to QM/MM MD. A particular emphasis was put on the development of a novel polarizable potential function for studies of Tl+ hydration enabling the ability to reproduce key features observed in QM/MM simulations. We extended the CHARMM-deMon interface developed previously to studies of ion hydration with QM/MM simulations. All simulations reproduce experimental data on the Radial Distribution RDF) accurately. However, notable differences start to emerge in the description of probabilities for coordination states of an ion if explicit account of polarization is included.

• 出版日期2010-3