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1. Knotting Optimization and Folding Pathways of a Go-Model with a Deep Knot

Author

Thomas J. Dahlstrom, Dominique T. Capraro, Particia A. Jennings, and John M. Finke

Subjects
Materials Chemistry, Physical and Theoretical Chemistry, Surfaces, Coatings and Films
Abstract

Formation of protein knots is an intriguing offshoot of the protein folding problem. Since experimental resolution on knot formation is limited, theoretical methods currently provide the most detailed insights into the knotting process. While suitable for shallow knots, molecular dynamics simulations have faced challenges capturing the formation of deep knots in proteins such as the minimally tied trefoil α/β methyltransferase from

Published
2022

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