Interpretation of Interfacial Protein Spectra with Enhanced Molecular Simulation Ensembles.

Helmut LutzVance JaegerTobias Weidner Bert L de Groot

Published in: Journal of chemical theory and computation (2018)

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.

Keyphrases

single molecule
molecular dynamics simulations
amino acid
protein protein
molecular docking
molecular dynamics
binding protein
density functional theory