Literature DB >> 16164367

Speed up of dynamic observables in coarse-grained molecular-dynamics simulations of unentangled polymers.

Praveen K Depa1, Janna K Maranas.   

Abstract

Coarse-grained models that preserve atomistic detail display faster dynamics than atomistic systems alone. We show that this " indirect speed up" is robust: coarse-grained dynamic observables computed with time scaled by a constant factor are in excellent agreement with their underlying atomistic counterparts. Borrowing from accelerated dynamics methods used in the field of rare events, we predict the scaling factor within 7%, based on reduced intermolecular attraction yielding faster neighbor cage escapes.

Year:  2005        PMID: 16164367     DOI: 10.1063/1.1997150

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  3 in total

1.  Effectiveness of coarse graining degree and speedup on the dynamic properties of homopolymer.

Authors:  Lijuan Liao; Changyu Meng; Chenguang Huang
Journal:  J Mol Model       Date:  2021-01-28       Impact factor: 1.810

2.  Onset of static and dynamic universality among molecular models of polymers.

Authors:  Kazuaki Z Takahashi; Ryuto Nishimura; Nobuyoshi Yamato; Kenji Yasuoka; Yuichi Masubuchi
Journal:  Sci Rep       Date:  2017-09-28       Impact factor: 4.379

3.  A tunable coarse-grained model for ligand-receptor interaction.

Authors:  Teresa Ruiz-Herrero; Javier Estrada; Raúl Guantes; David G Miguez
Journal:  PLoS Comput Biol       Date:  2013-11-14       Impact factor: 4.475

  3 in total

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