This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Keywords: Motor protein; muscle contraction; free energy; conformational states; ATP hydrolysis The potentials of mean force of the conformational states of myosin head protein S1 with different bound nucleotide ligands will be calculated using the umbrella sampling technique. The resulting data will be combined with stochastic dynamical models to provide a quantitative understanding of the mechanism of work production in biological cells. Relevance of such an understanding of the operation of motor protein complexes to the design of artificial molecular motors in the nano-scale will also be examin
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