Atomic-scale view of biomolecular hydration; From structure to kinetics

生体分子水和水の構造とカイネティクスの分子動力学解析

米谷 佳晃

Yonetani, Yoshiteru

Precise structural information about biomolecular hydration has become available with recent high-resolution X-ray and neutron experiments. Although further information, kinetics of hydration water, is also important to understand the relevant dynamical processes, it is not yet fully clarified. One of the long-standing unsolved problems is the distinct timescale feature of hydration water. Some cases show a hydrogen-bond lifetime of a few pico-second, but in other cases it is over ~100 ps. What causes such a lifetime difference? Here, we carried out molecular dynamics simulations for various systems, DNA, protein, and ions in water, to explore the origin of the lifetime difference. Based on our results, we will also discuss our prospect of a future pKa study.