Erratum pubs.acs.org/jcim
Correction to Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States Jagna Witek,† Bettina G. Keller,‡ Markus Blatter,§ Axel Meissner,§ Trixie Wagner,§ and Sereina Riniker*,† †
Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland Department of Biology, Chemistry, Pharmacy, Freie Universität Berlin, Takustrasse 3, 14195 Berlin, Germany § Novartis Institutes for BioMedical Research, Novartis Pharma AG, Novartis Campus, 4002 Basel, Switzerland ‡
J. Chem. Inf. Model. 2016, 56 (8), 1547−1562. DOI: 10.1021/acs.jcim.6b00251
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respectively. In water, the correct rates for the two slow processes are >100 ns and >75 ns, respectively.
n a recent publication, we presented Markov state models (MSMs) of cyclosporine A (CsA) in chloroform and water.1 After publication, we found a conversion error in the script to generate the MSMs such that the values of the lagtime and the implied time scales (ITS) were underestimated by a factor of 5. All conclusions from the original article remain unchanged. The ITS with the correct time scale are shown in Figure 1 (replaces Figure 7 in the original publication) and Figure 2 (replaces Figure S12 in the original publication). The ITS reach a plateau at approximately τ = 12.5 ns, which was thus chosen as the lagtime for further analysis. The correct rates for the two slow interconversion processes in chloroform are >125 ns and >50 ns,
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AUTHOR INFORMATION
Corresponding Author
*E-mail:
[email protected]. ORCID
Sereina Riniker: 0000-0003-1893-4031
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REFERENCES
(1) Witek, J.; Keller, B. G.; Blatter, M.; Meissner, A.; Wagner, T.; Riniker, S. J. Chem. Inf. Model. 2016, 56, 1547−1562.
Figure 1. Implied time scales for interconversion processes (on log scale) described by MSMs in (left) chloroform and (right) water. The linear scaled graphs are shown in Figure 2.
Figure 2. Implied time scales for interconversion processes described by MSMs in chloroform (left) and in water (right).
Published: September 12, 2017 © 2017 American Chemical Society
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DOI: 10.1021/acs.jcim.7b00502 J. Chem. Inf. Model. 2017, 57, 2393−2393
