Multiscale dynamics of macromolecules using normal mode Langevin.
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ABSTRACT:
SUBMITTER: Izaguirre JA
PROVIDER: S-EPMC4308582 | biostudies-literature | 2010
REPOSITORIES: biostudies-literature
Publications
Multiscale dynamics of macromolecules using normal mode Langevin.
Izaguirre J A JA Sweet C R CR Pande V S VS
Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing 20100101
Proteins and other macromolecules have coupled dynamics over multiple time scales (from femtosecond to millisecond and beyond) that make resolving molecular dynamics challenging. We present an approach based on periodically decomposing the dynamics of a macromolecule into slow and fast modes based on a scalable coarse-grained normal mode analysis. A Langevin equation is used to propagate the slowest degrees of freedom while minimizing the nearly instantaneous degrees of freedom. We present numer ...[more]
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