EQUATIONS DESCRIBING THE STRUCTURAL FLUCTUATION AND DYNAMICS OF BIOPOLYMERS IN SOLUTION

摘要

The applicant devised a novel theoretical means for determining a variance-covariance matrix of the structural fluctuation of a biopolymer by deriving, on the basis of the equilibrium and non-equilibrium statistical mechanics of liquids, two theoretical formulae that are set forth in claim 1 of the present application [(1) the fluctuation and dynamics of the biopolymer, and (2) the density fluctuation and dynamics of solvent], analyzing these equations, and then second order differentiating the free energy surface of the biopolymer in a solution with respect to the atomic coordinate thereof. The present invention enables an atomic level analysis of the liquid structure and density fluctuation of a complex aqueous solution system that contains ions and other small molecules. Further, the present invention enables highly accurate atomic level prediction and description of the effects thereof on the structural fluctuation and dynamics of biopolymers. Therefore, applications of the present invention, such as a method of searching for a high-affinity ligand, a method for designing a drug candidate compound, a method for designing a novel functional material and a method for intellectually designing a molecule in the course of prediction and development, can largely contribute to the progress in the fields of medicine and nanotechnology.