Abstract: An information processing apparatus includes: a memory configured to store a plurality of structures of a substance whose structure changes and a dimension group, which is a group of index dimensions that are indices for structural analysis of the substance, out of a plurality of dimensions that express the structure of the substance; and a processor configured to perform a procedure including: performing, for each of a plurality of candidate dimensions, which are not included in the dimension group, out of the plurality of dimensions, clustering of a plurality of structures in multidimensional space that has every index dimension included in the dimension group and a candidate dimension as coordinate axes; and adding a specified candidate dimension for which it is possible to generate a largest number of clusters to the dimension group as an index dimension.

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.

Abstract: An information processing apparatus includes: a memory configured to store a plurality of structures of a substance whose structure changes and a dimension group, which is a group of index dimensions that are indices for structural analysis of the substance, out of a plurality of dimensions that express the structure of the substance; and a processor configured to perform a procedure including: performing, for each of a plurality of candidate dimensions, which are not included in the dimension group, out of the plurality of dimensions, clustering of a plurality of structures in multidimensional space that has every index dimension included in the dimension group and a candidate dimension as coordinate axes; and adding a specified candidate dimension for which it is possible to generate a largest number of clusters to the dimension group as an index dimension.

Abstract: An information processing apparatus includes: an outlying structure detecting unit that uses a certain outlier detection method to detect, from a distribution of molecular structures in a structural space, molecular structures deviating from others; an outlying degree specifying unit that specifies outlying degrees for the respective detected molecular structures; and an MD simulation executing unit that executes molecular simulations with initial structures set to the molecular structures to which weights are assigned in such a manner that a larger weight is assigned to a molecular structure for which the higher outlying degree has been specified.