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Gaussian semiflexible rings under angular and dihedral restrictions
- Source :
- Journal of Chemical Physics, Journal of Chemical Physics, 2014, 141 (1), pp.014901 (1-13). ⟨10.1063/1.4885445⟩, Journal of Chemical Physics, American Institute of Physics, 2014, 141 (1), pp.014901 (1-13). ⟨10.1063/1.4885445⟩, The Journal of Chemical Physics
- Publication Year :
- 2014
- Publisher :
- HAL CCSD, 2014.
-
Abstract
- International audience; Semiflexible polymer rings whose bonds obey both angular and dihedral restrictions [M. Dolgushev and A. Blumen, J. Chem. Phys.138, 204902 (2013)], are treated under exact closure constraints. This allows us to obtain semianalytic results for their dynamics, based on sets of Langevin equations. The dihedral restrictions clearly manifest themselves in the behavior of the mean-square monomer displacement. The determination of the equilibrium ring conformations shows that the dihedral constraints influence the ring curvature, leading to compact folded structures. The method for imposing such constraints in Gaussian systems is very general and it allows to account for heterogeneous (site-dependent) restrictions. We show it by considering rings in which one site differs from the others.
- Subjects :
- Physics
Ring (mathematics)
Quantitative Biology::Biomolecules
010304 chemical physics
Polymers
Gaussian
Molecular Conformation
Normal Distribution
Closure (topology)
General Physics and Astronomy
Molecular Dynamics Simulation
Dihedral angle
Curvature
01 natural sciences
Displacement (vector)
Normal distribution
symbols.namesake
Molecular dynamics
Classical mechanics
Computational chemistry
0103 physical sciences
symbols
Physical and Theoretical Chemistry
[PHYS.COND.CM-SM]Physics [physics]/Condensed Matter [cond-mat]/Statistical Mechanics [cond-mat.stat-mech]
010306 general physics
Subjects
Details
- Language :
- English
- ISSN :
- 00219606 and 10897690
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Physics, Journal of Chemical Physics, 2014, 141 (1), pp.014901 (1-13). ⟨10.1063/1.4885445⟩, Journal of Chemical Physics, American Institute of Physics, 2014, 141 (1), pp.014901 (1-13). ⟨10.1063/1.4885445⟩, The Journal of Chemical Physics
- Accession number :
- edsair.doi.dedup.....57d268e73b45a05288967397712cf63c
- Full Text :
- https://doi.org/10.1063/1.4885445⟩