Abstract: An initial conformation setting unit sets multiple different initial conformations. a solubility feature calculation unit calculates a solubility feature for each molecular simulation for each initial conformation. A partial three-dimensional structural information acquisition unit calculates partial three-dimensional structural information of a molecule in each molecular simulation. Based on a solubility feature and partial three-dimensional structural information for each molecular simulation, a partial structure specification unit specifies a partial structure corresponding to variation in the solubility features. A variation evaluation unit selects a group based on the thermodynamic stability of each group in which the solubility feature is classified based on the partial structure, and calculates variation in the solubility features. When the variation is equal to or greater than a target variation value, a variation determination unit causes multiple new initial conformations to be set.

Abstract: A fluorine-containing compound represented by general formula (1) by which high water-repellency can be obtained despite the small number of fluorine atoms: L-(R1—X—Rf—Y—R2)n??(1) wherein L represents an n-valent organic group; n represents an integer of 1 or more; Rf represents a linear or branched fluoroalkylene group containing 1 to 4 of at least any of a CF2 unit, a CFH unit and a CFRf? unit, and optionally having an ether bond, wherein Rf? represents a fluoroalkyl group having 1 carbon atom; R1 represents a direct bond, or a linear or branched hydrocarbon group having 1 to 4 carbon atoms; R2 represents a linear or branched hydrocarbon group having 7 to 29 carbon atoms, containing no fluorine atoms, and optionally having an ether bond; and X and Y each independently represent a direct bond or a divalent linking group.

Abstract: A device, a method, a program, and a recording medium with the program recorded thereon to calculate a difference in free energy between different molecules at a high speed with a high accuracy. The device, the method, the program, and the recording medium with the program recorded thereon calculate ?G based on the following numerical formula (1): ? ? ? G = ? ? ? ? P ? ( ? ) ? d ? ? ? + RT ? ? P ? ( ? ) ? log ? ( P ? ( ? ) P 0 ? ( ? ) ) ? d ? ? ? + ? ? ? ? v ? ( ? ) ? P ? ( ? ) ? d ? ? ? .

Abstract: A device, a method, a program, and a recording medium with the program recorded thereon to calculate a difference in free energy between different molecules at a high speed with a high accuracy. The device, the method, the program, and the recording medium with the program recorded thereon calculate ?G based on the following numerical formula (1): ? ? ? G = ? ? ? ? P ? ( ? ) ? d ? ? ? + RT ? ? P ? ( ? ) ? log ? ( P ? ( ? ) P 0 ? ( ? ) ) ? d ? ? ? + ? ? ? ? v ? ( ? ) ? P ? ( ? ) ? d ? ? ? .