On the conformational structure of a stiff homopolymer

Kuznetsov, Yu. А.; Timoshenko, E. G.

doi:10.1063/1.479655

Cited by 52 publications

(74 citation statements)

References 27 publications

(63 reference statements)

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“…2a in Ref. 16). This function also appears to possess an approximate scaling transformation property, so that curves with different N can be superimposed into each other by the transformations:n = n/N ,Dn = D n /N 2νF , where ν F ≈ 3/5 is the value of the Flory swelling exponent.…”

Section: Correlation Functions a Flexible Ring Polymersmentioning

confidence: 99%

“…Ring polymers are the simplest objects of study since they possess exact translational invariance along the chain, so that all single-point observables are constants and all pair-wise observables are functions of the separation in the chain indices n = |i − j| rather than of both indices 16 …”

Section: Correlation Functions a Flexible Ring Polymersmentioning

confidence: 99%

“…(1). Thus, let us consider a semi-flexible ring polymer of N = 200 units with λ ijk = 1 for each triplet of consequently connected monomers and zero otherwise 16 . In Fig.…”

Section: Semi-flexible Ringmentioning

confidence: 99%

“…We use the Monte Carlo technique with the standard Metropolis algorithm 19 , which converges to the Gibbs equilibrium ensemble, based upon the implementation described by us in Ref. 16. Simulations were performed for an ensemble of 250 (or 50 − 100 when additional symmetries of the system were present) of independently generated initial conditions, each of which has been first equilibrated by typically 20 N 3 of attempted Monte Carlo steps.…”

Section: Modelmentioning

confidence: 99%

“…The current coarse-grained homopolymer model is based on the following Hamiltonian (energy functional) [15][16][17] in terms of the monomer coordinates, X i :…”

Section: Modelmentioning

confidence: 99%

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Intrachain correlation functions and shapes of homopolymers with different architectures in dilute solution

Timoshenko

Kuznetsov

Connolly

2002

The Journal of Chemical Physics

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We present results of Monte Carlo study of the monomer-monomer correlation functions, static structure factor and asphericity characteristics of a single homopolymer in the coil and globular states for three distinct architectures of the chain: ring, open and star. To rationalise the results we introduce the dimensionless correlation functions rescaled via the corresponding mean-squared distances between monomers. For flexible chains with some architectures these functions exhibit a large degree of universality by falling onto a single or several distinct master curves. In the repulsive regime, where a stretched exponential times a power law form (de Cloizeaux scaling) can be applied, the corresponding exponents δ and θ have been obtained. The exponent δ = 1/ν is found to be universal for flexible strongly repulsive coils and in agreement with the theoretical prediction from improved higher-order Borel-resummed renormalisation group calculations. The short-distance exponents θυ of an open flexible chain are in a good agreement with the theoretical predictions in the strongly repulsive regime also. However, increasing the Kuhn length in relation to the monomer size leads to their fast cross-over towards the Gaussian behaviour. Likewise, a strong sensitivity of various exponents θij on the stiffness of the chain, or on the number of arms in star polymers, is observed. The correlation functions in the globular state are found to have a more complicated oscillating behaviour and their degree of universality has been reviewed. Average shapes of the polymers in terms of the asphericity characteristics, as well as the universal behaviour in the static structure factors, have been also investigated.PACS numbers: 36.20.Ey, 61.25.Hq

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Section: Correlation Functions a Flexible Ring Polymersmentioning

confidence: 99%

Section: Correlation Functions a Flexible Ring Polymersmentioning

confidence: 99%

“…(1). Thus, let us consider a semi-flexible ring polymer of N = 200 units with λ ijk = 1 for each triplet of consequently connected monomers and zero otherwise 16 . In Fig.…”

Section: Semi-flexible Ringmentioning

confidence: 99%

Section: Modelmentioning

confidence: 99%

“…The current coarse-grained homopolymer model is based on the following Hamiltonian (energy functional) [15][16][17] in terms of the monomer coordinates, X i :…”

Section: Modelmentioning

confidence: 99%

See 3 more Smart Citations

Intrachain correlation functions and shapes of homopolymers with different architectures in dilute solution

Timoshenko

Kuznetsov

Connolly

2002

The Journal of Chemical Physics

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Conformations of Amphiphilic Diblock Star Copolymers

Ganazzoli

Kuznetsov

Timoshenko³

2001

Macromol. Theory Simul.

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We study conformations assumed by single diblock star copolymers in a poor solvent by means of the Gaussian variational theory and Monte Carlo simulation in continuous space. Cases of stars with internal and external hydrophobic blocks are analysed. While in the former case the collapsed state has an obvious micellar shape, the latter case exhibits two nontrivial conformational structures. Apart from the equilibrium state of a globular hydrophobic core with hydrophilic daisy loops, one also finds here a metastable state of outstretched hydrophilic blocks with hydrophobic subglobules at their ends. Such a state appears to be rather long‐lived during the kinetics of collapse of a swollen star. The plots of monomer densities and other observables computed by means of both techniques are found to be in good agreement with each other.

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Thermodynamical properties of simple models of protein‐like heteropolymers

Sikorski

Romiszowski

2003

Biopolymers

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The lattice approximation of a heteropolymer chain as a model of a single polypeptide was used in the computer simulation. The residues of a model polypeptide were represented by the chain of alpha-carbons located on a very flexible [310] lattice. The force field that mimic the intramolecular interactions contained the long-range contact potential between the residues and the local preferences in forming helical structures. The chain consisted of two types of residues that had different hydrophobicity. The simulations were performed by means of the Replica Exchange Monte Carlo method combined with the Histogram method. The series of simulations were carried out to investigate the influence of both components of the force field on the transition temperature and the characteristics of the coil-to-globule transition. The properties of low-temperature ordered structures were determined. The thermodynamical description of the model chain was also given. The phase transition was found to be sharp and cooperative for longer chains and strong helical potential. The collapsed globule contained the strongly hydrophobic residues inside the globule while the remaining residues were mainly located close to the globule surface.

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On the conformational structure of a stiff homopolymer

Cited by 52 publications

References 27 publications

Intrachain correlation functions and shapes of homopolymers with different architectures in dilute solution

Intrachain correlation functions and shapes of homopolymers with different architectures in dilute solution

Conformations of Amphiphilic Diblock Star Copolymers

Thermodynamical properties of simple models of protein‐like heteropolymers

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