Python Scripting for Computational Molecular Science: About

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The Molecular Sciences Software Institute serves as a nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists – a broad field including of biomolecular simulation, quantum chemistry, and materials science. The Institute will spur significant advances in software infrastructure, education, standards, and best-practices that are needed to enable the molecular science community to open new windows on the next generation of scientific Grand Challenges, ranging from the simulation of intrinsically disordered proteins associated with a range of diseases to the design of new catalysts vital to the global chemical industry and climate change. The Institute will help the computational molecular science community to work together to leverage its diverse capabilities that will reduce or eliminate the gulf that currently delays by years the practical realization of theoretical innovations. Ultimately, the Institute will enable computational scientists to tackle problems that are orders of magnitude larger and more complex than those currently within our grasp, and will accelerate the translation of basic science into new technologies essential to the vitality of the economy and environment.

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Since its launch in 2016, The Molecular Sciences Software Institute, has served as a nexus for the broad computational molecular sciences community by providing software expertise, community engagement and leadership, and education and training. Through a broad array of software infrastructure projects, teaching workshops, and community outreach, the MolSSI is catalyzing the scientific advances needed to solve emerging scientific computing Grand Challenges.

Education of students, post-docs, and faculty on programming and Best Practices in Software Development is a large part of MolSSI's mission. Our education program consists of our cohorts of Software Fellows, online training materials, and multiple workshops online or in-person at various locations each year.

MolSSI’s education techniques and practices are modeled after The Software Carpentries style to teaching novice software best practices. This approach teaches subjects that not only increase a student’s scientific capability and efficiency, but also his/her future marketability in both scientific and non-scientific fields.