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Materials Studio: The INTERFACE Force Field for the Accurate Simulation of Inorganic, Organic, and Biomolecular Compounds

Molecular recognition and assembly at interfaces on a scale of 1 to 1000 nm can be understood more effectively using simulation tools along with laboratory instrumentation. We explain a strategy that leads to dependable parameters for inorganic compounds that has been developed and tested over the past decade. Parameters were developed for silicates, aluminates, metals, oxides, sulfates, and apatites, summarized in what we call the INTERFACE force field.

The INTERFACE force field operates as an extension of common harmonic force fields, such as PCFF, CHARMM, and OPLS-AA, by employing the same functional form and combination rules to enable simulations of inorganic−organic and inorganic−biomolecular interfaces. The approach eliminates large discrepancies between computed and measured bulk and surface properties of up to two orders of magnitude using previous parameterization protocols and increases the transferability of the parameters. A wide range of properties can be computed in quantitative agreement with experiment, including densities, surface energies, solid−water interface tensions, interfacial energies of different crystal facets, specific adsorption energies of biomolecules, thermal and mechanical properties, as well as reaction rates in specific cases.

Join our webinar to see examples of biomolecule recognition on metal nanostructures, silica, and apatites, which illustrate insight into molecular recognition in 3D atomic resolution, useful to improve catalysts, sensors, and therapeutics. Specific instruction on the use of this resource in Materials Studio will be given.

Presented by Hendrik Heinz, Ph.D., Department of Polymer Engineering at University of Akron (Ohio)

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