Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry-Reference-Cited by-同舟云学术

Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry

Published:2022-01-14 Issue:3 Volume:62 Page:472-485
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Wang Shuzhe¹^ORCID,Krummenacher Kajo¹,Landrum Gregory A.¹^ORCID,Sellers Benjamin D.²^ORCID,Di Lello Paola³,Robinson Sarah J.²,Martin Bryan³,Holden Jeffrey K.⁴,Tom Jeffrey Y. K.⁴,Murthy Anastasia C.⁴,Popovych Nataliya⁴,Riniker Sereina¹^ORCID

Affiliation:

1. Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland

2. Department of Discovery Chemistry, Genentech, Inc., 1 DNA Way, South San Francisco, California 94080, United States

3. Department of Structural Biology, Genentech, Inc., 1 DNA Way, South San Francisco, California 94080, United States

4. Department of Early Discovery Biochemistry, Genentech, Inc., South San Francisco, California 94080, United States

Funder

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

Genentech

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01165

Reference74 articles.

1. A Test of the Single-Conformation Hypothesis in the Analysis of NMR Data for Small Polar Molecules: A Force Field Comparison

2. Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study

3. Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States

4. Interconversion Rates between Conformational States as Rationale for the Membrane Permeability of Cyclosporines

5. Rationalization of the Membrane Permeability Differences in a Series of Analogue Cyclic Decapeptides

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