What is it about?

The article outlines practices to apply path sampling techniques namely forward flux sampling and transition interface sampling to systems with complex energy landscapes. These techniques are used to study activated processes such as nucleation and conformational transitions in macromolecules like proteins, peptides and polymers.

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Why is it important?

Path sampling methods can be used to study activated processes that are relevant to a broad range of fields such as energy, healthcare, and materials science. However, applying these methods to achieve robust results is not easy. Our work provides a practical guide to ensure that these methods are implemented correctly and results are robust.

Perspectives

This paper resulted from a collaboration between Dr. Rogal's group and Dr. Sarupria's group. The practical guide helped us better understand the path sampling methods we use. We hope that it will help the community in making sure these expensive calculations are done correctly to give reliable results.

Sapna Sarupria
University of Minnesota Twin Cities

Read the Original

This page is a summary of: Practical guide to replica exchange transition interface sampling and forward flux sampling, The Journal of Chemical Physics, May 2022, American Institute of Physics, DOI: 10.1063/5.0080053.
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