| 摘要 |
<p><P>PROBLEM TO BE SOLVED: To provide a method for calculating an affinity between a molecular aggregate and solute molecules at high speed. <P>SOLUTION: Simulation for calculating an affinity between the molecular aggregate and the solute molecule comprises the steps for: storing initial coordinate data of the molecular aggregate in a computer; executing a calculation of the initial coordinate data of the molecular aggregate and outputting at least one snapshot; inserting the solute molecule in a random initial position about at least one selected snapshot; calculating a potential energy difference when the solute molecule is located at the initial position; storing the potential energy difference in the computer; changing the positions of the solute molecules; calculating a potential energy difference of the solute molecules; calculatingΔV; determining the changed position of the solute molecule; storing the position in the computer; calculating a chemical potential; and outputting the value of the chemical potential. <P>COPYRIGHT: (C)2009,JPO&INPIT</p> |
