open force field

An open and collaborative approach to better force fields

Science Updates

Open Force Field Initiative applies for NIH funding

Posted on 16 Mar 2019 by John Chodera

The ultimate goal of the Open Force Field Initiative is to produce modern, high-quality tools for building better force fields, and to apply these tools to produce consistently more accurate generations of biomolecular force fields that are incredibly easy to use in a variety of molecular simulation packages.

Anyone who has tried simulating complex, heterogeneous systems involving small molecules, proteins, lipids, nucleic acids, carbohydrates, post-translational modifications, cofactors, and covalent ligands (or any subset of these!) understands how difficult this can be with current tools. Only a small fraction of the enormous number of structures in the PDB can even be easily simulated with current tools, since many structures represent highly heterogeneous systems, containing post-translational protein modifications, altered nucleic acids, small molecules, cofactors, covalent ligands, structural ions, carbohydrates, lipids, and any number of other species that represent the diversity of molecular species found in biology. While the industry-led Open Force Field Consortium is funding some of the activities of the larger Open Force Field Initiative to produce improved small molecule force fields, our overall goals are much broader, as we ultimately aim to make high-quality simulations of and quantitative physical calculations on complex, heterogeneous biomolecular systems routine.

To this end, we recently submitted a proposal for federal funding to the Focused Technology Research & Development R01 mechanism from the National Institutes of Health. You can read the science components of the proposal here: [PDF]

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We are committed to making sure our tools work with a wide variety of popular and high-performance molecular simulation packages, including gromacs, OpenMM, AMBER, CHARMM, NAMD, and Desmond. While we can’t do this alone, we are thrilled to be working with developers of these packages to continue to ensure we can reach the widest audience possible and allow force fields (both Initiative-developed and force fields from others converted to the SMIRNOFF specification) to broadly interoperate between packages.

We also aim to support the great variety of exciting force field science explored by multiple force field development communities, and have been working to engage various biomolecular force field communities to ensure we are maximally supportive of their efforts. We aim for our tools to provide modern resources to support their scientific innovations, as well as allow the force fields they develop to be used in multiple simulation packages via SMIRNOFF. We firmly believe that force field science is not a zero-sum game, and that we can increase the utility of biomolecular simulation throughout biology and drug discovery by working together. To request a letter of collaboration from the Open Force Field Initiative to help support your application for funding, please see Requesting a Letter of Collaboration in our FAQ.