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Why is it so important to know the shape of molecules? How can virtual reality and advances in scientific visualization help? These are recurrent questions about the importance of understanding molecular shapes and molecular motions. In this brief feature article some background is provided to better understand the central role played by visual and computational analysis of molecular structures. The role of hardware devices and software tools to assist scientists in this quest is pointed out, along with challenges to share visual experiences more broadly. These topics touch upon many current questions in research. Examples related to biological membranes, molecular medicine, -omics data and SARS-Cov-2 structural data are provided to illustrate convincing use cases.

The never-ending quest to understand the shapes and motions of molecules