METHOD AND SYSTEM FOR MOLECULAR DYNAMICS SIMULATION WITH STABILITY CONTROL

摘要

The invention is applicable to the field of molecular dynamics, consisting in computation methods for predicting the structure and function of biomolecules, and especially proteins, by means of the simulation of the folding processes of same and the processes of interaction with other biomolecules in a solvent. More particularly, the invention relates to a method and a system for controlling the stability of the simulations and selecting the time interval used in the digital integration of the equations of the movement. The invention enables the simulation time of the molecular dynamics to be reduced by means of the optimisation of the time interval selection via an adaptive control or by enabling larger time intervals correcting the trajectories based on a control of the power.