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Strategies for articulated multibody-based adaptive coarse grain simulation of RNA.

ABSTRACT: Efficient modeling approaches are necessary to accurately predict large-scale structural behavior of biomolecular systems like RNA (ribonucleic acid). Coarse-grained approximations of such complex systems can significantly reduce the computational costs of the simulation while maintaining sufficient fidelity to capture the biologically significant motions. However, given the coupling and nonlinearity of RNA systems (and effectively all biopolymers), it is expected that different parameters such as geometric and dynamic boundary conditions, and applied forces will affect the system's dynamic behavior. Consequently, static coarse-grained models (i.e., models for which the coarse graining is time invariant) are not always able to adequately sample the conformational space of the molecule. We introduce here the concept of adaptive coarse-grained molecular dynamics of RNA, which automatically adjusts the coarseness of the model, in an effort to more optimally increase simulation speed, while maintaining accuracy. Adaptivity requires two basic algorithmic developments: first, a set of integrators that seamlessly allow transitions between higher and lower fidelity models while preserving the laws of motion. Second, we propose and validate metrics for determining when and where more or less fidelity needs to be integrated into the model to allow sufficiently accurate dynamics simulation. Given the central role that multibody dynamics plays in the proposed framework, and the nominally large number of dynamic degrees of freedom being considered in these applications, a computationally efficient multibody method which lends itself well to adaptivity is essential to the success of this effort. A suite of divide-and-conquer algorithm (DCA)-based approaches is employed to this end. These algorithms have been selected and refined for this purpose because they offer a good combination of computational efficiency and modular structure.

SUBMITTER: Poursina M

PROVIDER: S-EPMC3026659 | biostudies-literature | 2011

REPOSITORIES: biostudies-literature

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Strategies for articulated multibody-based adaptive coarse grain simulation of RNA.

Poursina Mohammad M Bhalerao Kishor D KD Flores Samuel C SC Anderson Kurt S KS Laederach Alain A

Methods in enzymology 20110101

Efficient modeling approaches are necessary to accurately predict large-scale structural behavior of biomolecular systems like RNA (ribonucleic acid). Coarse-grained approximations of such complex systems can significantly reduce the computational costs of the simulation while maintaining sufficient fidelity to capture the biologically significant motions. However, given the coupling and nonlinearity of RNA systems (and effectively all biopolymers), it is expected that different parameters such ...[more]

PMID: 21187222

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Project description:Coarse-grained (CG) models of polymers involve grouping many atoms in an all-atom (AA) representation into single sites to reduce computational effort yet retain the hierarchy of length and time scales inherent to macromolecules. Parameterization of such models is often via "bottom-up" methods, which preserve chemical specificity but suffer from artificially accelerated dynamics with respect to the AA model from which they were derived. Here, we study the combination of a bottom-up CG model with a dissipative potential as a means to obtain a chemically specific and dynamically correct model. We generate the conservative part of the force-field using the iterative Boltzmann inversion (IBI) method, which seeks to recover the AA structure. This is augmented with the dissipative Langevin thermostat, which introduces a single parameterizable friction factor to correct the unphysically fast dynamics of the IBI-generated force-field. We study this approach for linear polystyrene oligomer melts for three separate systems with 11, 21, and 41 monomers per chain and a mapping of one monomer per CG site. To parameterize the friction factor, target values are extracted from the AA dynamics using translational monomer diffusion, translational chain diffusion, and rotational chain motion to test the consistency of the parameterization across different modes of motion. We find that the value of the friction parameter needed to bring the CG dynamics in line with AA target values varies based on the mode of parameterization with short-time monomer translational dynamics requiring the highest values, long-time chain translational dynamics requiring the lowest values, and rotational dynamics falling in between. The friction ranges most widely for the shortest chains, and the span narrows with increasing chain length. For longer chains, a practical working value of the friction parameter may be derived from the rotational dynamics, owing to the contribution of multiple relaxation modes to chain rotation and a lack of sensitivity of the translational dynamics at these intermediate levels of friction. A study of equilibrium chain structure reveals that all chains studied are non-Gaussian. However, longer chains better approximate ideal chain dimensions than more rod-like shorter chains and thus are most closely described by a single friction parameter. We also find that the separability of the conservative and dissipative potentials is preserved.

Dataset Information

Strategies for articulated multibody-based adaptive coarse grain simulation of RNA.

Publications

Strategies for articulated multibody-based adaptive coarse grain simulation of RNA.

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