Finite temperature string method with umbrella sampling using path collective variables: application to secondary structure change in a protein.
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DOI: 10.1039/d2sm00888b
Abstract: The transition of an α-helix to a β-sheet in proteins is among the most complex conformational changes seen in biomolecular systems. Due to long time scales involved in the transition, it is challenging to study… read more here.
Keywords: umbrella sampling; finite temperature; temperature string; collective variables ... See more keywords