Single-polymer dynamics under constraints: scaling theory and computer experiment

A Milchev - Journal of Physics: Condensed Matter, 2011 - iopscience.iop.org
The relaxation, diffusion and translocation dynamics of single linear polymer chains in
confinement is briefly reviewed with emphasis on the comparison between theoretical …

Relaxation mode analysis of a peptide system: Comparison with principal component analysis

A Mitsutake, H Iijima, H Takano - The Journal of chemical physics, 2011 - pubs.aip.org
This article reports the first attempt to apply the relaxation mode analysis method to a
simulation of a biomolecular system. In biomolecular systems, the principal component …

Relaxation mode analysis and Markov state relaxation mode analysis for chignolin in aqueous solution near a transition temperature

A Mitsutake, H Takano - The Journal of Chemical Physics, 2015 - pubs.aip.org
It is important to extract reaction coordinates or order parameters from protein simulations in
order to investigate the local minimum-energy states and the transitions between them. The …

Intermediate scattering function for polymer molecules: An approach based on relaxation mode analysis

N Karasawa, A Mitsutake, H Takano - The Journal of Chemical Physics, 2024 - pubs.aip.org
The theory of polymer dynamics describes the intermediate scattering function for a polymer
molecule in terms of relaxation modes defined by normal coordinates for the corresponding …

Universal properties of a single polymer chain in slit: Scaling versus molecular dynamics simulations

DI Dimitrov, A Milchev, K Binder, LI Klushin… - The Journal of …, 2008 - pubs.aip.org
We revisit the classical problem of a polymer confined in a slit in both of its static and
dynamic aspects. We confirm a number of well known scaling predictions and analyze their …

Unexpected relaxation dynamics of a self-avoiding polymer in cylindrical confinement

A Arnold, B Bozorgui, D Frenkel, BY Ha… - The Journal of chemical …, 2007 - pubs.aip.org
We report extensive simulations of the relaxation dynamics of a self-avoiding polymer
confined inside a cylindrical pore. In particular, we concentrate on examining how …

Relaxation mode analysis of a single polymer chain in a melt

K Hagita, H Takano - Journal of the Physical Society of Japan, 2002 - jstage.jst.go.jp
Pn k¼1 RðiÀ1Þnþk, where Rk denotes the position of the kth segment relative to the center
of mass of the polymer chain. The apparent exponent z which describes the N-dependence …

Dynamics of a self-avoiding polymer chain in slit, tube, and cube confinements

T Cui, J Ding, JZY Chen - Physical Review E—Statistical, Nonlinear, and Soft …, 2008 - APS
Monte Carlo simulations are presented for the observation of the dynamics of a self-avoiding
polymer in three types of confinement: slit, tube, and cube. We pay special attention to the …

Partitioning of polymer chains in solution with a square channel: lattice Monte Carlo simulations

P Cifra, I Teraoka - Polymer, 2002 - Elsevier
Cubic lattice Monte Carlo simulation studies were conducted to examine the effect of
confinement on dilute and non-dilute solutions of polymer chains in a channel with a square …

Polymer chains in a soft nanotube: A Monte Carlo Study

K Avramova, A Milchev - The Journal of chemical physics, 2006 - pubs.aip.org
We study the equilibrium properties of flexible polymer chains confined in a soft tube by
means of extensive Monte Carlo simulations. The tube wall is that of a single sheet six …