Morphological analysis apparatus, morphological analysis method, and morphological analysis program

A morphological analysis apparatus for analyzing a morphology of a molecule placed in the state where the molecule can exist with a plurality of molecular shapes, comprising:

• processing circuitry configured to
• store reference data which is molecular shape data of a subject molecule,
• store subject data which is molecular shape data of another subject molecule, and
• assume that each of the reference data and the subject data is a plurality of possible molecular shape data obtained as an ensemble,
• specify each parameter indicated by a morphology from distribution of physical quantities represented by electron density or potential maps, which constitutes the molecular shape of the reference data and the subject data and is obtained with a resolution with 3 Å or more and 10 Å or less,
• compare the parameters indicated by a morphology specified by the reference data with the parameters indicated by a morphology specified by the subject data, and
• determine whether or not a molecule specified by the reference data coincides with a molecule specified by the subject data based on a result of the comparison,
• wherein the reference data and the subject data each have a resolution of a molecular level.

A morphological analysis method for analyzing a morphology of a molecule placed in the state where the molecule can exist with a plurality of molecular shapes, comprising:

• reading out reference data which is molecular shape data of one subject molecule;
• reading out the subject data which is molecular shape data of another subject molecule;
• assuming that each of the reference data and the subject data is a plurality of possible molecular shape data obtained as an ensemble;
• specifying each parameter indicated by a morphology from distribution of physical quantities represented by electron density or potential maps, which constitutes the molecular shape of the reference data and the subject data and is obtained with a resolution with 3 Å or more and 10 Å or less;
• comparing the parameters indicated by a morphology specified by the reference data with the parameters indicated by a morphology specified by the subject data;
• and
• determining whether or not a molecule specified by the reference data coincides with a molecule specified by the subject data based on a result of the comparison, wherein
• the reference data and the subject data each have molecular level resolution.

A non-transitory computer readable recording medium having recorded thereon a morphological analysis program for analyzing a morphology of a molecule placed in the state where the molecule can exist with a plurality of molecular shapes, the program causing a computer to execute the process of:

• reading out reference data which is molecular shape data of one subject molecule;
• reading out the subject data which is molecular shape data of another subject molecule;
• assuming that each of the reference data and the subject data is a plurality of possible molecular shape data obtained as an ensemble;
• specifying each parameter indicated by a morphology from distribution of physical quantities represented by electron density or potential maps, which constitutes the molecular shape of the reference data and the subject data and is obtained with a resolution with 3 Å or more and 10 Å or less;
• comparing the parameters indicated by a morphology specified by the reference data with the parameters indicated by a morphology specified by the subject data;
• and
• determining whether or not a molecule specified by the reference data coincides with a molecule specified by the subject data based on a result of the comparison, wherein
• the reference data and the subject data each have molecular level resolution.