The fragment molecular orbital (FMO) method and its connection to dissipative particle dynamics (DPD) simulations

Abstract

The fragment molecular orbital (FMO) method is one of the efficient quantum mechanical recipes applicable to large molecular systems such as proteins and DNAs, and it can be used as a useful analysis tool to grasp the nature of interactions. First, we describe the FMO method related to our program ABINIT-MP and present several illustrative applications related to nano-biotechnology. Second, a recent multiscale approach called FMO-DPD is described, where the effective interaction parameters for dissipative particle dynamics simulations are evaluated by a series of FMO calculations. Examples of FMO-DPD applications such as for lipid systems are shown as well.