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Comprehensive Analysis of Coupled Proline Cis-Trans States in Bradykinin Using ωBP-REMD Simulations.
J Chem Theory Comput. 2024 Mar 26;20(6):2643-2654. doi: 10.1021/acs.jctc.3c01356. Epub 2024 Mar 11.
J Chem Theory Comput. 2024.
PMID: 38465868
Free PMC article.
Efficient and accurate calculation of proline cis/trans isomerization free energies from Hamiltonian replica exchange molecular dynamics simulations.
Kienlein M, Zacharias M, Reif MM.
Kienlein M, et al.
Structure. 2023 Nov 2;31(11):1473-1484.e6. doi: 10.1016/j.str.2023.08.008. Epub 2023 Aug 31.
Structure. 2023.
PMID: 37657438
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Ligand binding and global adaptation of the GlnPQ substrate binding domain 2 revealed by molecular dynamics simulations.
Kienlein M, Zacharias M.
Kienlein M, et al.
Protein Sci. 2020 Dec;29(12):2482-2494. doi: 10.1002/pro.3981. Epub 2020 Nov 3.
Protein Sci. 2020.
PMID: 33070437
Free PMC article.
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[Detensor THER-O-PEDIC. Successful in China and Russia].
Kienlein M.
Kienlein M.
Krankenpfl J. 1988 Oct 1;26(10):453.
Krankenpfl J. 1988.
PMID: 3199794
German.
No abstract available.
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