Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles

• Published in: The Journal of chemical physics 2022-05, Vol.156 (18), p.184118-184118
• Main Authors: Nguyen, Huong T. L., Huang, David M.
• Format: Article
• Language: English
• Subjects: Anisotropy; Benzene; Granulation; Liquid crystals; Matching; Molecular dynamics; Molecular Dynamics Simulation; Moments of inertia; Nucleic acids; Organic chemistry; Organic semiconductors; Parameterization; Physics; Temperature; Torque
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/5.0085006

We derive a systematic and general method for parameterizing coarse-grained molecular models consisting of anisotropic particles from fine-grained (e.g., all-atom) models for condensed-phase molecular dynamics simulations. The method, which we call anisotropic force-matching coarse-graining (AFM-CG), is based on rigorous statistical mechanical principles, enforcing consistency between the coarse-grained and fine-grained phase-space distributions to derive equations for the coarse-grained forces, torques, masses, and moments of inertia in terms of properties of a condensed-phase fine-grained system. We verify the accuracy and efficiency of the method by coarse-graining liquid-state systems of two different anisotropic organic molecules, benzene and perylene, and show that the parameterized coarse-grained models more accurately describe properties of these systems than previous anisotropic coarse-grained models parameterized using other methods that do not account for finite-temperature and many-body effects on the condensed-phase coarse-grained interactions. The AFM-CG method will be useful for developing accurate and efficient dynamical simulation models of condensed-phase systems of molecules consisting of large, rigid, anisotropic fragments, such as liquid crystals, organic semiconductors, and nucleic acids.