It is our great pleasure to award the Wisconsin MRSEC Excellence in Open Science Prize to Bradley C. Dallin for his work sharing tools and data associated with molecular dynamics modeling.
The MRSEC Open Science prize recognizes a researcher or research team that has demonstrated an exceptional effort or success in the development and dissemination of impactful data for the scientific community. With the transformative developments in data access and analytics, development and dissemination of impactful data sets is an increasingly important part of modern materials science. This prize seeks to encourage researchers to develop innovative strategies to share their data.
Dallin is a graduate student at the University of Wisconsin–Madison in Chemical and Biological Engineering working in the laboratory of Prof. Reid Van Lehn.
Dallin’s work uses simulations of molecular motion, called molecular dynamics, to study properties of molecules interacting with water. His work helps elucidate the fundamental mechanisms that control critical chemical and biological systems. Applications can range from the behavior of colloids (e.g. human blood) to the improper folding of proteins (e.g., those controlling Alzheimer’s disease).
“I am grateful to the Wisconsin MRSEC for recognizing me with the Excellence in Open Science award. This was a great opportunity to share what I have done; to disseminate large data sets generated by molecular dynamics simulations of soft material systems with the broader researcher community,” said Dallin.
Two papers were published in highly respected journals using these simulations. However, Dallin realized he could increase the impact of his work by opening up more aspects of it to the community. With that goal, Dallin shared all his detailed simulation data and tools, including the starting configurations and initial simulation parameters, the final simulation trajectories containing all data required for analysis, and the open-source, commented, Python-language-based analysis scripts. These resources were shared on a free, web-accessible platform called Zenodo. The resources were also given a digital object identifier, or DOI, which provides stable, long-term access for anyone who is online.
“Some of these data sets have already been picked up by researchers that want to apply data-centric analysis to extract interesting features to better understand materials properties,” said Dallin.
The shared resources will enable researchers from around the world to validate Dallin’s work and build on it with new analyses of the valuable data he produced or with new uses of his analysis tools. The data and tools are already being used for additional projects by members of the groups of Prof. Victor Zavala at the UW–Madison. Multiple additional papers are in development as a result of this effort.
The Wisconsin MRSEC congratulates Dallin on his outstanding research and his commitment to maximizing the value and impact of his work through the practices of open science.
The publication associated with this project may be viewed here: https://doi.org/10.1021/acs.langmuir.8b03287. Data sets are available here: https://zenodo.org/record/3345942#.XTm15OhKhaQ.