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| Home > Publications database > Peptide Folding in Cellular Environments: A Monte Carlo and Markov Modeling Approach |
| Home > Publications database > Peptide Folding in Cellular Environments: A Monte Carlo and Markov Modeling Approach |
| Contribution to a book | FZJ-2019-00385 |
; ;
2019
Springer International Publishing
Cham
ISBN: 978-3-319-95843-9, 978-3-319-95843-9 (electronic)
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Please use a persistent id in citations: doi:10.1007/978-3-319-95843-9_13
Abstract: Steric interactions with surrounding macromolecules tend to favor the compact native state of a globular protein over its unfolded state. However, in experiments conducted in cells and concentrated protein solutions, both stabilization and destabilization of proteins have been observed, compared to dilute-solution conditions. Therefore, in order to understand the effects of surrounding macromolecules on protein properties such as stability, there is a need for computational modeling beyond the level of hard-sphere crowders. Here, we discuss some recent exploratory studies of peptide folding in the presence of explicit protein crowders, carried out by us using an all-atom Monte Carlo-based approach along with an implicit solvent force field. For interpreting the simulation data, time-lagged independent component analysis and Markov state modeling are used.
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