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G. D. Leines

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2013

Path-metadynamics: A computational study of conformational transitions in proteins

The results demonstrate that path-metadynamics enables the calculation of rate constants, the localization of transition states, and the mapping of the free energy along a transition path described on a high-dimensional space.

G. D. Leines · 46 citations · ⚡1
Open access Sep 2026

PDBe PISA: Enhanced Analysis of Macromolecular Interactions

Abstract Protein interactions play a pivotal role in determining the biological functions of living cells. Gaining structural insights into protein interfaces can illuminate their role in function and diseases and highlight their potential as therapeutic targets. In response, there has been a marked increase in efforts...

G. D. Leines, Paulyna Magana, S. Nair et al. · 0 citations

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