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A kernel-based approach to molecular conformation analysis.
J Chem Phys. 2018 Dec 28;149(24):244109. doi: 10.1063/1.5063533.
J Chem Phys. 2018.
PMID: 30599717
Data-driven computation of molecular reaction coordinates.
Bittracher A, Banisch R, Schütte C.
Bittracher A, et al.
J Chem Phys. 2018 Oct 21;149(15):154103. doi: 10.1063/1.5035183.
J Chem Phys. 2018.
PMID: 30342463
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Transition Manifolds of Complex Metastable Systems: Theory and Data-Driven Computation of Effective Dynamics.
Bittracher A, Koltai P, Klus S, Banisch R, Dellnitz M, Schütte C.
Bittracher A, et al.
J Nonlinear Sci. 2018;28(2):471-512. doi: 10.1007/s00332-017-9415-0. Epub 2017 Oct 12.
J Nonlinear Sci. 2018.
PMID: 29527099
Free PMC article.
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Slicing and Dicing: Optimal Coarse-Grained Representation to Preserve Molecular Kinetics.
Yang W, Templeton C, Rosenberger D, Bittracher A, Nüske F, Noé F, Clementi C.
Yang W, et al. Among authors: bittracher a.
ACS Cent Sci. 2023 Jan 17;9(2):186-196. doi: 10.1021/acscentsci.2c01200. eCollection 2023 Feb 22.
ACS Cent Sci. 2023.
PMID: 36844497
Free PMC article.
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