open force field

An open and collaborative approach to better force fields

Science Updates

Announcing the Open Force Field Consortium

Posted on 1 Oct 2018 by Lee-Ping Wang

We’re excited to announce the launch of the Open Force Field Consortium, an academic-industry collaboration designed to improve small molecule force fields used to guide pharmaceutical drug discovery. The Open Force Field Initiative is what we are calling our overall research effort, whereas the Open Force Field Consortium refers specifically to the academic-industry collaboration.

Modeling tools based on force fields assist development of therapies for diseases such as cancer and neurodegenerative disease throughout academia and industry. However, force field accuracy for small molecule pharmaceuticals remains a major challenge due to the vast space of molecular structure, bonding, and functionality. Thus, the OpenFF Consortium focuses on improving small molecule force fields using open software tools.

The Consortium stands out because of its open nature: All software, force fields, and development tools are fully open source and broadly available, as the participating organizations recognize that this infrastructure can and should help the entire field.

The Consortium will develop an extensible, open source toolkit for constructing, applying, and evaluating force fields; produce and curate public datasets necessary to build high-accuracy biomolecular force fields; and apply these tools and datasets to generate improved force fields. Academic and industry partners work together to ensure its success.

Consortium partners, both academic and commercial, bring a great deal of expertise to the initiative. The Governing Board consists of five initial PIs plus two elected industry representatives from the Advisory Board. The five PIs are John Chodera (Sloan Kettering Institute), Michael K. Gilson (University of California San Diego), David Mobley (University of California, Irvine), Michael Shirts (University of Colorado, Boulder), Lee-Ping Wang (University of California, Davis). A group of commercial partners provide the primary funding for the work, and OpenFF is also seeking potential additional funding from foundations and federal agencies.

The Molecular Sciences Software Institute (MolSSI) serves as a coordinating intermediary, and helps to ensure developed software follows best practices as well as encouraging synergy with other open-source efforts within the molecular sciences.

“By building a community around an open, modern, statistically-grounded toolkit for building and applying molecular mechanics force fields from physical property and quantum chemical datasets, we aim to democratize the construction of accurate force fields, as well as provide tools to quantify the systematic error in their predictions,” said John D. Chodera (MSKCC).

“Force fields represent the foundation of molecular simulations and modeling – a real community resource. Everyone uses them, but improving them is an often unglamorous task. We’re very excited that our industry partners recognize the importance of this problem and have joined together to help support this important initiative, so that we can improve modeling as a whole,” said David L. Mobley (UC Irvine).