Additive and Classical Drude Polarizable Force Fields for Linear and Cyclic Ethers.

Area of Science:

• Computational Chemistry
• Molecular Modeling
• Physical Chemistry

Background:

• Accurate molecular simulations require reliable force fields.
• Existing force fields may not fully capture the behavior of ethers.
• Ethers are important in biological and chemical systems.

Purpose of the Study:

• To develop empirical force field parameters for linear and cyclic ethers.
• To ensure consistency with CHARMM additive and Drude polarizable models.
• To enable accurate condensed-phase simulations of ethers.

Main Methods:

• Optimization of aliphatic parameters using alkanes.
• Development of nonbond parameters for oxygen atoms.
• Validation against gas- and condensed-phase properties.
• Inclusion of anisotropic electrostatics for polarizable models.

Main Results:

• Satisfactory agreement with target data for cyclohexane.
• Additional optimization required for cyclopentane due to ring strain.
• Transferable parameters developed for ether classes.
• Good agreement with pure solvent and aqueous solvation properties.

Conclusions:

• The developed force field parameters accurately represent ethers in condensed phases.
• Parameters are transferable to various ether molecules and test systems.
• This work provides a foundation for future force field development in biomolecular simulations.