Structures of stiff macromolecules of finite chain length near the coil-globule transition: A Monte Carlo simulation

Monte Carlo simulations of a semi-flexible polymer chain: a first glance

“…In the third term, J NB is the non-bonded interaction parameter, ∑ i, j is the sum over all non-bonded pairs of monomers, and f (r i j ) is the non-bonded interaction potential, where r i j is the distance between two non-bonded monomers. The function f (r) represents a quasiLennard-Jones potential [6] and is intended to model variable solvent quality [7,8]. This function is given by…”

Conformational properties of rigid-chain amphiphilic macromolecules: The phase diagram

“…For example, it is known that the DNA double helix coils up into a toroidal structure in vivo, occurring in phage capsules, and in vitro during compaction in multivalent ion and surfactant solutions [12][13][14][15][16][17][18][19][20][21]. The toroidal globule is formed by relatively short rodlike macromolecules and is an intermediate state between the coil and the spherical globule on the conformational state-solvent quality plot [3][4][5][6][7][8][9][10]. Another unusual form 1 of globules, of rigid-chain macromolecules is the rodlike globule in which the chain simply folds several times.…”

“…Another unusual form 1 of globules, of rigid-chain macromolecules is the rodlike globule in which the chain simply folds several times. Rodlike globules coexist with toroidal globules [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21].…”

“…One of the most rigid natural macromolecules is the DNA double helix. It is not surprising that rodlike macromolecules have been an object of close scientific interest over the last decades and this interest is not passing [1][2][3][4][5][6][7][8][9][10][11].A very interesting feature of rodlike macromolecules is their ability to form globules of a sophisticated shape. For example, it is known that the DNA double helix coils up into a toroidal structure in vivo, occurring in phage capsules, and in vitro during compaction in multivalent ion and surfactant solutions [12][13][14][15][16][17][18][19][20][21] of globules, of rigid-chain macromolecules is the rodlike globule in which the chain simply folds several times.…”

“…For example, it is known that the DNA double helix coils up into a toroidal structure in vivo, occurring in phage capsules, and in vitro during compaction in multivalent ion and surfactant solutions [12][13][14][15][16][17][18][19][20][21] of globules, of rigid-chain macromolecules is the rodlike globule in which the chain simply folds several times. Rodlike globules coexist with toroidal globules [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21]. In theoretical studies and computer simulations of rigid-chain macromolecules, homopolymer macromolecules with persistent and freely jointed mechanisms of flexibility have usually been considered [1][2][3][4][5][6][7][8][9][10][11].…”