Modeling of nano-bio interfaces based on atomic scale simulations

In recent years, great interest has been paid to nano-biotechnology. Various researches such as design of next generation devices and safer implants have been actively carried out. In this field, it is important to understand interactions between biomolecules and solid surfaces. To understand the interactions, experimental observation and analytical method are mainly used, and there are not many studies using theoretical and computational methods. From the viewpoint of complementing the experimental results, computational simulations that can quantitatively analyze microscopic information such as atomic arrangement and interaction such as electrostatic attraction or hydrogen bonding should be also useful. The most widely used computational method is molecular dynamics (MD) with classical force field (FF). By using MD, it is possible to perform statistical analysis incorporating the dynamic fluctuation of the target. On the other hand, quantum mechanical (QM) calculations with higher accuracy than the classical FF is also being applied. However, applicable methods and systems are limited because of its high computational cost.