Off-lattice Monte Carlo studies on size and shape of isolated polymer chains with isotactic and syndiotactic attached side groups

Bruns, W.; Vogel, L.

doi:10.1007/bf01447968

Cited by 1 publication

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“…26 Carlo amyldc chains poesess a random-coil conformation with a pseudo-helical tendency and undergo Significant self-intemctions even at relatively short chain intervals. Therefore, statistical mechanical r n e t h~d s~-~ based on isomeric state approximations have been used to predict conformational properties of polysaccharides in solution,7-17 and the calculated Properties have been compared with experimental results obtained by light scattering,?-" intermediateangle x-ray and nmr measurements'6 at the 8 condition.…”

Section: Introductionmentioning

confidence: 99%

A Monte Carlo study of the excluded‐volume effect on the amylosic chain conformation

Kitamura¹,

Okamoto²,

Nakata³

et al. 1987

Biopolymers

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SynopsisA Monte Carlo procedure was used to determine the effect of excluded volume on the conformational dimensions of amyloaic chains. The excluded volume was introduced into the model by assuming that hard spheres, which cannot overlap each other, exist at the center of mees of each glucose unit in the chain sequence. Monte Carlo chains, which were generated to be distributed consistent with the potential energy of nonbonded nearest-neighbor interactions, underwent self-intersections, and the attrition rate in the generation of self-avoiding chains was found to obey an exponential decay law with increasing chain length x. Thus, in order to generate effectively a large number of self-avoiding chains with long sequences, we used the Wall- Phys. 30,634-6373. By examinatim of the radial distribution of the end-to-end distance and the chain-length dependence of the quantity ( r 2 ) / d 2 ((r') is the mean square end-to-end distance and I ie the virtual bond length), it was found that unperturbed amylkc chains change in overall conformation from a non-Gaueeian chain having a helical character to Gaussian as x is increased, whereas perturbed chains do not show Gaussian behavior even at x = 500. For the perturbed chains, (r') can be expresaed by the equation ( r 2 ) = atb in the range of 100 5 x < 500, where a and b > 1 are constants From comparisons of the persistence vectors and perspective drawings of representative unperturbed and perturbed chains, we felt the local conformation of the amyloeic chains, i.e., the local helical character, is also afhted by the long-range excluded-volume interaction.

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Section: Introductionmentioning

confidence: 99%

A Monte Carlo study of the excluded‐volume effect on the amylosic chain conformation

Kitamura¹,

Okamoto²,

Nakata³

et al. 1987

Biopolymers

View full text Add to dashboard Cite

show abstract

Off-lattice Monte Carlo studies on size and shape of isolated polymer chains with isotactic and syndiotactic attached side groups

, the mean-square radius of gyration and the ratios /<112> of the axes of inertia were investigated. It could be shown that the mean size and shape of such chains are not influenced by the kind of stereoregularity.

Cited by 1 publication

References 4 publications

A Monte Carlo study of the excluded‐volume effect on the amylosic chain conformation

A Monte Carlo study of the excluded‐volume effect on the amylosic chain conformation

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