ABSTRACT

The Molecular Sciences Software Institute (MolSSI) will become a focus of scientific research, education and scientific collaboration for the worldwide community of computational molecular scientists. The MolSSI aims to reach these goals by engaging the computational molecular science community in multiple ways to remove barriers between innovations that often occur in small single-researcher groups and the implementation of these ideas in software that is used in the production of science by the entire community. Thus, great ideas will not languish in the "just get the science right" mode, but be incorporated into usable software for the wider community to enable bigger and better molecular science. The MolSSI will catalyze significant advances in software infrastructure, education, standards, and best-practices. These advances are critical because they are needed to address the next set of grand challenges in molecular science. Activities catalyzed by the Institute will improve the interoperability of the software used by the community, make easier the use of this software on the varied and heterogenous computing architectures that currently exist, enable greater scalability of existing and emerging theoretical models, as well as substantially improving the training of molecular-science students in software design and engineering. Through the range of outreach efforts by its multiple institutions, the MolSSI will engage the community to increase the diversity of its workforce by more effectively attracting and retaining students and faculty from underrepresented groups. All of these endeavors will result in fundamentally and dramatically improved molecular science software and its usage, that will reduce or eliminate the current delays - often by years - in the practical realization of theoretical innovations. Ultimately, the Institute will enable computational scientists to more easily navigate future disruptive transitions in computing technology, and most importantly, tackle problems that are orders of magnitude larger and more complex than those currently within their grasp and to realize new, more ambitious scientific objectives. This will accelerate the translation of basic science into new technologies essential to the vitality of the economy and environment, and to compete globally with Europe, Japan, and other countries that are making aggressive investments in advanced cyber-infrastructure.

The MolSSI aims to reach these goals by engaging the computational molecular science community in multiple ways to remove barriers between innovations that often occur in small single- principle investigator groups and the implementation of these ideas in software that is used in the production of science by the entire community. The MolSSI will create a sustainable Molecular Sciences Consortium that will develop use cases and standards for code and data sharing across the software ecosystem and become a focus of scientific research, education and scientific collaboration for the worldwide community of computational molecular scientists. The Institute will create an interdisciplinary team of Software Scientists who will help develop software frameworks, interact with community code developers, collaborate with partners in cyber-infrastructure, form mutually productive coalitions with industry, government labs, and international efforts, and ultimately serve as future experts and leaders. In addition, the Institute will support and mentor a cohort of Software Fellows actively developing code infrastructure in research groups across the U.S., and, in turn, they will engage in MolSSI outreach and education activities within the larger molecular science community. Through a range of multi-institutional outreach efforts, the Institute will engage the community to increase the diversity of its workforce by more effectively attracting and retaining students and faculty from underrepresented groups. The Institute will educate the next generation of software developers by providing workshops, summer schools, on-line forums, and a Professional Master's program in molecular simulation and software engineering. MolSSI will be guided by an internal Board of Directors and an external Science and Software Advisory Board, both comprised of leaders in the field, who will work together with the Software Scientists and Fellows to establish the key software priorities. MolSSI will be sustained by a mix of labor contributed by the community, revenue from education programs and license revenues. In summary, the MolSSI's ultimate impact will be in the translation of basic science into future technological advances essential to the economy, environment, and human health.

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