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A variable topology for the 30-nm chromatin fibre.

ABSTRACT: The structure of the 30-nm chromatin fibre is an important determinant of the regulation of eukaryotic transcription. A fundamental issue is whether the stacking of nucleosomes in this fibre is organized as a one-start or two-start helix. We argue that all recent experimental data are compatible with a two-start helix and propose that the topology of the fibre, but not the mode of stacking the nucleosomes, is dependent on the length of the linker DNA. This arrangement conserves nucleosome stacking and thus the external morphology of the fibre, and also ensures that the fibre adopts the highest available packing density.

SUBMITTER: Wu C

PROVIDER: S-EPMC2267236 | biostudies-literature | 2007 Dec

REPOSITORIES: biostudies-literature

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A variable topology for the 30-nm chromatin fibre.

Wu Chenyi C Bassett Andrew A Travers Andrew A

EMBO reports 20071201 12

The structure of the 30-nm chromatin fibre is an important determinant of the regulation of eukaryotic transcription. A fundamental issue is whether the stacking of nucleosomes in this fibre is organized as a one-start or two-start helix. We argue that all recent experimental data are compatible with a two-start helix and propose that the topology of the fibre, but not the mode of stacking the nucleosomes, is dependent on the length of the linker DNA. This arrangement conserves nucleosome stacki ...[more]

PMID: 18059311

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Project description:Molecular dynamics (MD) simulations based on the implicit solvent generalized Born (GB) models can provide significant computational advantages over the traditional explicit solvent simulations. However, the standard GB becomes prohibitively expensive for all-atom simulations of large structures; the model scales poorly, ∼n2, with the number of solute atoms. Here we combine our recently developed optimal point charge approximation (OPCA) with the hierarchical charge partitioning (HCP) approximation to present an ∼n log n multiscale, yet fully atomistic, GB model (GB-HCPO). The HCP approximation exploits the natural organization of biomolecules (atoms, groups, chains, and complexes) to partition the structure into multiple hierarchical levels of components. OPCA approximates the charge distribution for each of these components by a small number of point charges so that the low order multipole moments of these components are optimally reproduced. The approximate charges are then used for computing electrostatic interactions with distant components, while the full set of atomic charges are used for nearby components. We show that GB-HCPO can deliver up to 2 orders of magnitude speedup compared to the standard GB, with minimal impact on its accuracy. For large structures, GB-HCPO can approach the same nominal speed, as in nanoseconds per day, as the highly optimized explicit-solvent simulation based on particle mesh Ewald (PME). The increase in the nominal simulation speed, relative to the standard GB, coupled with substantially faster sampling of conformational space, relative to the explicit solvent, makes GB-HCPO a suitable candidate for MD simulation of large atomistic systems in implicit solvent. As a practical demonstration, we use GB-HCPO simulation to refine a ∼1.16 million atom structure of 30 nm chromatin fiber (40 nucleosomes). The refined structure suggests important details about spatial organization of the linker DNA and the histone tails in the fiber: (1) the linker DNA fills the core region, allowing the H3 histone tails to interact with the linker DNA, which is consistent with experiment; (2) H3 and H4 tails are found mostly in the core of the structure, closer to the helical axis of the fiber, while H2A and H2B are mostly solvent exposed. Potential functional consequences of these findings are discussed. GB-HCPO is implemented in the open source MD software NAB in Amber 2016.

Dataset Information

A variable topology for the 30-nm chromatin fibre.

Publications

A variable topology for the 30-nm chromatin fibre.

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