Accurate and Efficient Estimation of Lennard–Jones Interactions for Coarse-Grained Particles via a Potential Matching Method

Abstract

The Lennard-Jones (LJ) energy functions are commonly used to describe the nonbonded interactions in bulk coarse-grained (CG) models, which contribute significantly to the stabilization of a local binding configuration or a self-assembly system. In many cases, systematic development of the LJ interaction parameters in a CG model requires a comprehensive sampling of the objective molecules at the all-atom (AA) level, which is therefore extremely time-consuming for large systems. Inspired by the concept of electrostatic potential (ESP), we define the LJ static potential (LJSP), by which the embedding potential energy surface can be constructed analytically. A semianalytic approach, namely, the LJSP matching method, is developed here to derive the CG parameters by minimizing the LJSP difference between the AA and the CG models, which provides a universal way to derive the CG LJ parameters from the AA models without doing presampling. The LJSP matching method is successful not only in deriving the LJ interaction energy landscape in the CG models for proteins, lipids, and DNA but also in reproducing the critical properties such as intermediate structures and enthalpy contributions as exemplified in simulating the self-assembly process of the dipalmitoylphosphatidylcholine (DPPC) lipids.