Abstract: A compound represented by the following General Formula (I): where, in General Formula (I), R1 and R2 each represent an alkyl group which may have a substituent, R3 represents the following General Formula (II) or (III), and R1 and R2 may be identical or different, where, in General Formulas (II) and (III), X represents a hydrogen atom or a halogen atom, R4 represents a methyl group, a dimethyl group or an oxygen atom, and * represents a binding position.

Abstract: A non-transitory, computer-readable recording medium storing therein a compound design program causing a computer to execute a process that includes disposing a virtual single atom at a position that does not collide with a protein, a fragment, or a virtual single atom disposed on a simulation space; forming a bond when an interatomic distance and an angle formed by the disposed virtual single atom with an atom in the fragment or another virtual single atom are within predetermined ranges for bond length and bond angle; and executing a cyclization process when a set of three contiguous atoms including a virtual single atom forming a bond satisfies a cyclization condition under which a chemically proper ring may be formed when a virtual single atom is added to the three atoms.

Abstract: A compound represented by the following General Formula (I): where, in General Formula (I), R1 and R2 each represent an alkyl group which may have a substituent, R3 represents the following General Formula (II) or (III), and R1 and R2 may be identical or different, where, in General Formulas (II) and (III), X represents a hydrogen atom or a halogen atom, R4 represents a methyl group, a dimethyl group or an oxygen atom, and * represents a binding position.

Abstract: An apparatus and method for simulating phenomena of a combined particle formed of substrate particles and adsorbate particles. The simulated phenomena can include, for example, crystal growth, crystal surface adsorption and surface damage. The apparatus includes a kinetic condition setting unit and a particle motion computing unit. The kinetic condition setting unit sets information for defining kinetic conditions of the adsorbate particles. The particle motion computing unit generates the adsorbate particles in accordance with the information set by the kinetic condition setting unit and computes motion of the generated adsorbate particles, to simulate phenomena of the combined particle.

Abstract: An apparatus and method for simulating phenomena of a combined particle formed of substrate particles and adsorbate particles. The simulated phenomena can include, for example, crystal growth, crystal surface adsorption and surface damage. The apparatus includes a kinetic condition setting unit and a particle motion computing unit. The kinetic condition setting unit sets information for defining kinetic conditions of the adsorbate particles. The particle motion computing unit generates the adsorbate particles in accordance with the information set by the kinetic condition setting unit and computes motion of the generated adsorbate particles, to simulate phenomena of the combined particle.