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Interpretation of Interfacial Protein Spectra with Enhanced Molecular Simulation Ensembles

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journal contribution
posted on 30.11.2018, 00:00 authored by Helmut Lutz, Vance Jaeger, Tobias Weidner, Bert L. de Groot
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.