Equations describing the structure fluctuation and dynamics of biopolymers in solution

摘要

Based on the equilibrium / non-equilibrium statistical mechanics of liquid, applicants apply two theoretical equations ((1) fluctuation and dynamics of biomacromolecule, (2) density fluctuation and dynamics of solvent) shown in claim 1 of this application From the analysis of these equations, a new theory to obtain the dispersion / covariance matrix of the structural fluctuation of the biomacromolecule by second-order differentiation of the free energy surface of the biopolymer in the solution with respect to its atomic coordinates We devised a method. The present invention analyzes the liquid structure and density fluctuation of a complex aqueous solution system including ions and other small molecules at the atomic level and analyzes the influence of these on the structural fluctuation and dynamics of the biopolymer at the atomic level Allows prediction and description to accuracy. Application of the present invention can greatly contribute to the development of medical and nanotechnology fields as an intelligent molecular design method in searching for high affinity ligands, drug candidate compound design, and design, prediction and development of new functional materials.