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Abstract

A storage unit stores therein a collection of structures of biomolecules whose structure varies. A computing unit decreases a temperature set as a temperature parameter, which represents the temperature of the biomolecules, from a prescribed value in steps. When decreasing the temperature of the temperature parameter, the computing unit performs clustering on the structures included in the collection from before the decrease, detects detect outlier structures from the clustering result, and performs molecular dynamics simulations using the temperature parameter with the outlier structures as initial structures. Then, the computing unit stores structures generated by the molecular dynamics simulations in the storage unit.

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First Claim