Assessment and optimization of collective variables for protein conformational landscape: GB1 β-hairpin as a case study
Author:
Affiliation:
1. Tata Institute of Fundamental Research, Center for Interdisciplinary Sciences, Hyderabad 500107, India
Funder
XSEDE
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5041073
Reference61 articles.
1. PATHWAYS OF PROTEIN FOLDING
2. Biomolecular Simulation: A Computational Microscope for Molecular Biology
3. Escaping free-energy minima
4. Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
5. Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint
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