Aeon Technology Inc.

TEAM-FF - Coverage

At present, the native TEAM-FF force fields are developed based on the following functional groups: hydrocarbons (alkane, alkene, alkyne), aromatics, alcohols, phenols, ethers, aldehydes, ketons, acids, esters, amines, carbonates, carbamates, amides, anhydrides, halogen (F, Cl, Br, I) substitutes, sulfates, sulfonates, thiols, sulfides, silanes, alkyl-silanes, siloxians,  heterocyclic (3, 4, 5, 6 member rings) compounds, fused rings, amine oxides, nitriles, nitros, common cations (Na+, Ca+2, Mg+2, Li+, H3O+, NH4+), phosphates, phosphoric acids, and phasphazenes.

The above functional groups represent common polymers including polyolefins, polyureas, polystyrenes, polyimides, polyvinyls, polyanhydrides, polyacrylics, polycarbonates, polyhalo-olefins, polyimines, polydienes, polysiloxanes, polyoxides, polyphosphazenes, polysulfides, polyketones, polyesters, polysulfones, polyamides, polyphenylenes, polyurethanes. 430 polymers representing common homo- and co-polymers taken from the PolyInfo database have been tested.

Surfactant molecules such as anion surfactants (RSO4-, RSO3-), cation surfactants (R4N+), non-ionic surfactants (-CCO-) have been tested.

The above functional groups also represent common drug-like compounds. A complete coverage of ~60,000 compounds of the Maybridge database has been tested.

The AMBER+ augmented from AMBER99 provides coverage for proteins. A similar CHARMM+ table will be provided in near future.

For native TEAM-FF force fields, the valence parameters are derived by fitting energy data generated using DFT B3LYP/6-31G(d,p) method which is known to yield good agreement with experimental data for molecular structures, conformational energies and vibration frequencies. The charge parameters are derived using ESP charges calculated at the same level of theory, subject to adjustments according to OPLS charge parameters. The VDW parameters are initially taken from OPLS and optimized whenever it is necessary. Because the VDW parameters are consistent with the charge parameters, and molecular structures are well represented, the native force fields are expected to yield good predictions for molecules in condensed phases. A few papers (see References) have been published in recent years, however, majority validation works are undertaking and the results will be published in near future.

References

 

 
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