Machine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train them on. We describe the SPICE dataset, a ...
Predicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has applications in chemistry, biology, and medicine. In the past ...
In a recent Current Research in Structural Biology study, researchers demonstrate that the energy landscape of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) exhibits significant ...
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