Unknown

Dataset Information

0

Order parameters for macromolecules: application to multiscale simulation.


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.

SUBMITTER: Singharoy A 

PROVIDER: S-EPMC3045216 | biostudies-other | 2011 Jan

REPOSITORIES: biostudies-other

Similar Datasets

| S-EPMC4937887 | biostudies-literature
| S-EPMC5500594 | biostudies-literature
| S-EPMC3650908 | biostudies-literature
| S-EPMC4308582 | biostudies-literature
| S-EPMC3855405 | biostudies-literature
| S-EPMC3760017 | biostudies-literature
| S-EPMC5175281 | biostudies-literature
| S-EPMC4834562 | biostudies-other
| S-EPMC3382478 | biostudies-literature
| S-EPMC2805408 | biostudies-literature