Fast methods for simulating biomolecular systems with long-range electrostatic interactions by molecular dynamics

摘要

The invention provides a method for significantly speeding up the molecular dynamics simulation of large heterogeneous molecular assemblies in which there are a very large number of charged groups and in which there are strong and weak bonds. This method makes practicable the simulation of large protein solutions and thus can be used to simulate protein folding and the binding of substrates to protein molecules among other applications.