ArticleThe Journal of chemical physics2011
Order parameters for macromolecules: application to multiscale simulation.
Article in The Journal of chemical physics, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Large-Scale Molecular Dynamics Simulations of Cellular Compartments.Methods in molecular biology (Clifton, N.J.) · 2021Article
- Multiscale Factorization Method for Simulating Mesoscopic Systems with Atomic Precision.Journal of chemical theory and computation · 2014Article
- Hierarchical Multiscale Modeling of Macromolecules and their Assemblies.Soft matter · 2013Article
- Article
- Multiscale macromolecular simulation: role of evolving ensembles.Journal of chemical information and modeling · 2012Article
- Discovering free energy basins for macromolecular systems via guided multiscale simulation.The journal of physical chemistry. B · 2012Article
- Space warping order parameters and symmetry: application to multiscale simulation of macromolecular assemblies.The journal of physical chemistry. B · 2012Article
- Hierarchical Order Parameters for Macromolecular Assembly Simulations I: Construction and Dynamical Properties of Order Parameters.Journal of chemical theory and computation · 2012Article
- Multiscale simulation of microbe structure and dynamics.Progress in biophysics and molecular biology · 2011Article
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Authors and funding
3 authors.
Funding
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Abstract
Order parameters (OPs) characterizing the nanoscale features of macromolecules are presented. They are generated in a general fashion so that they do not need to be redesigned with each new application. They evolve on time scales much longer than 10(-14) s typical for individual atomic collisions/vibrations. The list of OPs can be automatically increased, and completeness can be determined via a correlation analysis. They serve as the basis of a multiscale analysis that starts with the N-atom Liouville equation and yields rigorous Smoluchowski/Langevin equations of stochastic OP dynamics. Such OPs and the multiscale analysis imply computational algorithms that we demonstrate in an application to ribonucleic acid structural dynamics for 50 ns.
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