Combined use of periodic reaction field and coarse-grained molecular dynamics simulations. I. phospholipid monolayer systems

Abstract

A periodic reaction field based on a linear-combination-based isotropic periodic sum (LIPS) method was applied for coarse-grained molecular dynamics simulations of zwitterionic lipid systems. In phospholipid monolayer systems with various number of lipid molecules, the density profile, lipid orientation and surface tension were mainly calculated using the periodic reaction field and Ewald sum. The results from the periodic reaction field were almost equal to that from the Ewald sum. It is concluded that the periodic reaction field method has a great possibility to provide a high accuracy in determining coarse-grained zwitterionic lipid systems.

Keywords:

• Molecular dynamics simulation
• long-range interaction
• linear-combination-based isotropic periodic sum
• zwitterionic lipid
• coarse-grained model

Notes

No potential conflict of interest was reported by the authors.

Additional information

Funding

K. Z. T. was partially supported by Japan Society for the Promotion of Science (JSPS) Grants-in-Aid for Scientific Research (KAKENHI) [grant number 16H06071].