Misc,

Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'

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Dataset, (2022)Related to: Markthaler, Daniel; Fleck, Maximilian; Stankiewicz, Bartosz; Hansen, Niels: Exploring the Effect of Enhanced Sampling on Protein Stability Prediction. Journal of Chemical Theory and Computation (2022). doi: 10.1021/acs.jctc.1c01012.
DOI: 10.18419/darus-2132

Abstract

Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' containing files to (re-)execute GROMACS simulations performed during the mutation study. This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files are provided for the simulations discussed in the paper.Due to the high number of files, the study is provided as a .zip-file. Please check the README.

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