Development of an ab initio MO-MD program based on fragment MO method -an attempt to analyze the fluctuation of protein

Ishimoto T; Tokiwa H; Teramae H; Nagashima U

Chemical Physics Letters, Vol.387, No.4-6, 460-465, 2004

DOI10.1016/j.cplett.2004.01.105 Export Citation

Development of an ab initio MO-MD program based on fragment MO method -an attempt to analyze the fluctuation of protein

Ishimoto T, Tokiwa H, Teramae H, Nagashima U

In order to analyze the fluctuation of proteins, which plays an important role for folding structure and stability, an ab initio MO-MD program (FMO-HA) based on the fragment MO method has been developed and examined its efficiency in comparison with conventional RHF MO-MD. FMO gives the same potential of dissociation energy between fragments as well as RHF. FMO-HA and RHF MO-MD calculations show similar trajectories and geometrical changes. Furthermore. FMO-HA simulation enables us to elucidate the interaction energy between fragments accompanying with the dynamics. FMO-HA method is an efficient tool to determine the driving force of fluctuation of proteins. (C) 2004 Elsevier B.V. All rights reserved.