Molecular Orbital Study of the Interaction between MgATP and the Myosin Motor Domain Using the PM6 Method

Abstract

Dedicated to the late Prof. Kazuhide MORI. Previously, our research group carried out molecular orbital studies of the interaction between MgATP and the myosin motor domain using the PM3 method of MOPAC97. In this study, we present recalculation results obtained using the PM6 method of MOPAC2009 and discuss the problems that may be encountered in further studies. Previous research carried out by our group in this field is introduced briefly. Furthermore, it is proposed that the increase in the distance between P γ and the bridging O atom bound to P β initiates the dissociation of γ-phosphate from ATP. Our results demonstrate that semi-empirical molecular orbital methods are useful in studying the chemical reactions underlying the initial step of ATP hydrolysis in the myosin motor domain.

Adsorption of CO<sub>2</sub> and H<sub>2</sub> on Cu and Zn Micro-Cluster Surfaces Studied by Quantum Chemistry and Theory of Absolute Reaction Rates

“…As PM6 covers open shell calculations, reaction intermediates or radicals can also be treated using the same framework. PM6 has already been used for the study of molecular properties such as polycyclic aromatic hydrocarbons and fullerenes [15], molecular orbital study of the interaction between MgATP and the myosin motor domain [16], and frontier orbital theory study of some aminopyrimidine derivatives and their interaction with an iron surface [17].…”