Probabilistic model to treat flexibility in molecular contacts

What is it about?

Studying molecular level processes has a wide impact on science and technology. A computational challenge in describing molecules quantitatively, is that they store thermal energy and are therefore practically in a set of conformations at all times. We approach solving this problem by developing a mechanical-probabilistic model of molecular structure and interactions.

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Why is it important?

Our model uses a collective description for the coverage of molecular interactions in varying conformations. This reduces computational burden and therefore allows studying larger systems. Also, the method contains a novel mechanical model that might help answer open questions about hindered internal rotations in molecules.