Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library.

Area of Science:

• Computational Chemistry
• Molecular Dynamics
• Solvation Models

Background:

• The conductor-like screening model (COSMO) efficiently computes solvation energies in polarizable continuum models.
• Scaling challenges limit COSMO's application to very large molecular systems.
• Coarse-graining strategies offer a path to accelerate these calculations.

Purpose of the Study:

• To present a preliminary interface between Tinker and the ddX library.
• To test a united atom coarse-graining strategy for accelerating solvation energy calculations.
• To evaluate the performance of the ddCOSMO model on large-scale systems.

Main Methods:

• Developed an interface between the Tinker molecular dynamics package and the ddX library.
• Implemented and tested a united atom coarse-graining strategy.
• Performed solvation energy calculations on systems up to 7 million atoms.
• Conducted benchmarks to determine optimal discretization for coarse-graining.

Main Results:

• Successfully computed solvation energies for systems with up to 7 million atoms.
• Demonstrated the feasibility of using coarse-graining to significantly accelerate ddCOSMO calculations.
• Presented performance benchmarks for fine- and coarse-grained approaches.

Conclusions:

• The developed interface and coarse-graining strategy effectively extend the applicability of ddCOSMO to massive systems.
• This approach significantly enhances computational efficiency for large-scale solvation energy studies.
• Further development can push the boundaries of computational chemistry for complex systems.