| 摘要 |
Illustrative embodiments of systems and methods for the deductive multiscale simulation of macromolecules are disclosed. In one illustrative embodiment, a deductive multiscale simulation method (100) may include (i) constructing a set of order parameters (102) that model one or more structural characteristics of a macro molecule, (ii) simulating an ensemble of atomistic configurations (104) for the macromolecule using instantaneous values of the set of order parameters (102), (iii) simulating thermal-average forces and diffusivities (106) for the ensemble of atomistic configurations (104), and (iv) evolving the set of order parameters (102) via Langevin dynamics using the thermal- average forces and diffusivities (106). |
