Reconsidering Calcium Dehydration as the Rate-Determining Step in Calcium Mineral Growth.

ABSTRACT: The dehydration of cations is generally accepted as the rate-limiting step in many processes. Molecular dynamics (MD) can be used to investigate the dynamics of water molecules around cations, and two different methods exist to obtain trajectory-based water dehydration frequencies. Here, these two different post-processing methods (direct method versus survival function) have been implemented to obtain calcium dehydration frequencies from a series of trajectories obtained using a range of accepted force fields. None of the method combinations reproduced the commonly accepted experimental water exchange frequency of 10^-8.2 s^-1. Instead, our results suggest much faster water dynamics, comparable with more accurate ab initio MD simulations and with experimental values ob

SUBMITTER: Koskamp JA 

PROVIDER: S-EPMC6849658 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature