Implementation of Girsanov Reweighting in OpenMM and Deeptime

Classical molecular dynamics (MD) simulations provide invaluable insights into complex molecular systems but face limitations in capturing phenomena occurring on time scales beyond their reach. To bridge this gap, various enhanced sampling techniques have been developed, which are complemented by re...

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Veröffentlicht in:	The journal of physical chemistry. B 2024-06, Vol.128 (25), p.6014-6027
Hauptverfasser:	Schäfer, Joana-Lysiane, Keller, Bettina G.
Format:	Artikel
Sprache:	eng
Schlagworte:	B: Biophysical and Biochemical Systems and Processes
Online-Zugang:	Volltext
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