Physical modeling and simulation of biological macromolecules is a powerful tool for predicting biomolecular properties and function, interpreting biophysical experiments, and designing new small molecules or biomolecules with therapeutic utility. Improving the accuracy and predictive power of molecular models would augment our ability to probe molecular mechanisms of disease and design new therapies targeting these mechanisms. While biomolecular simulation has benefited from massive recent increases in computational power, improvements in molecular mechanics force fields have lagged far behind. As a result, the utility of physical modeling is highly limited by the poor accuracy and highly limited domain of applicability of current force fields. Despite a revolution in data availability and ubiquity of computing resources, we lack technologies to draw on the wealth of available experimental and quantum chemical data to rapidly and systematically improve force fields.<br/><br/>The Open Force Field Initiative (OpenFF) is a collaborative initiative focused on the development of 1) extensible, open source toolkits for constructing, applying, and evaluating force fields; 2) the curation of public datasets necessary to build high-accuracy biomolecular force fields; 3) and the generation of improved molecular force fields for biomolecular and other soft matter applications. In this talk, I will discuss our recent efforts to make automated, data driven force fields for small molecules, including the release of our first parameterized force field (“Parsley”). I will also present our procedures for automated benchmarking and testing using large, diverse data sets, as well as our future plans for parameterizing to increasing larger data sets, both in terms of greater chemical complexity and more complete physical properties, and how we are using this framework to perform data-driven functional form exploration.

Open Force Field Initiative: Better force fields through open, data-driven science

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.