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  Interpretation of interfacial protein spectra with enhanced molecular simulation ensembles.

Lutz, H., Jaeger, V., Weidner, T., & de Groot, B. L. (2019). Interpretation of interfacial protein spectra with enhanced molecular simulation ensembles. Journal of Chemical Theory and Computation, 15(1), 698-707. doi:10.1021/acs.jctc.8b00840.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0002-A423-D Version Permalink: http://hdl.handle.net/21.11116/0000-0003-8825-A
Genre: Journal Article

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 Creators:
Lutz, H., Author
Jaeger, V., Author
Weidner, T., Author
de Groot, B. L.1, Author              
Affiliations:
1Research Group of Computational Biomolecular Dynamics, MPI for biophysical chemistry, Max Planck Society, ou_578573              

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 Abstract: An atomistically detailed picture of protein folding at interfaces can effectively be obtained by comparing interface-sensitive spectroscopic techniques to molecular simulations. Here, we present an extensive evaluation of the capability of contemporary force fields to model protein folding at air-water interfaces with a general scheme for sampling and reweighting theoretical conformational ensembles of interfacial peptides. Force field combinations of CHARMM22* / TIP3P and AMBER99SB*-ILDN / SPC/E were found to reproduce experimental observations best.

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Language(s): eng - English
 Dates: 2018-11-302019-01-08
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jctc.8b00840
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Title: Journal of Chemical Theory and Computation
Source Genre: Journal
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Pages: - Volume / Issue: 15 (1) Sequence Number: - Start / End Page: 698 - 707 Identifier: -