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EnglishThe near-native free-energy landscape of protein G is investigated through 0.4-mu s-long atomistic molecular dynamics simulations in an explicit solvent. A theoretical and computational framework is used to assess the time dependence of salient thermodynamical features. While the quasiharmonic character of the free energy is found to degrade in a few ns, the slow modes display a very mild dependence on the trajectory duration. This property originates from a striking self-similarity of the free-energy landscape embodied by the consistency of the principal directions of the local minima, where the system dwells for several ns, and of the virtual jumps connecting them.
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| Titolo: | Anharmonicity and self-similarity of the free energy landscape of protein G | |
| Autori: | ||
| Data di pubblicazione: | 2007 | |
| Rivista: | ||
| Abstract: | The near-native free-energy landscape of protein G is investigated through 0.4-mu s-long atomistic molecular dynamics simulations in an explicit solvent. A theoretical and computational framework is used to assess the time dependence of salient thermodynamical features. While the quasiharmonic character of the free energy is found to degrade in a few ns, the slow modes display a very mild dependence on the trajectory duration. This property originates from a striking self-similarity of the free-energy landscape embodied by the consistency of the principal directions of the local minima, where the system dwells for several ns, and of the virtual jumps connecting them. | |
| Handle: | http://hdl.handle.net/11571/1210054 | |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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