We present an alternative approach to simulations of semi-flexible polymers. In contrast with the usual bead-rod compromise between bead-spring and rigid rod models, we use deformable cylindrical segments as basic units of the polymer. The length of each segment is not preserved with end points diffusing under constraints keeping the polymer chain nature intact. The model allows the simulation of tension transport and elasticity properties. In particular we describe a new cooperative regime in the relaxation of the polymer from its fully elongated configuration.
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http://dx.doi.org/10.1039/c5sm03106k | DOI Listing |
Pharmaceutics
September 2024
Department of Applied Chemistry, Faculty of Engineering, Kyushu University, Motooka 819-0395, Japan.
Acrylamide polymers with zwitterionic carboxybetaine (CB) side groups have attracted attention as stealth polymers that do not induce antibodies when conjugated to proteins. However, they induce antibodies when modified onto liposomes. We hypothesized that antibodies are produced against polymer backbones rather than CB side groups.
View Article and Find Full Text PDFSoft Matter
October 2024
School of Nano sciences, Institute for Research in Fundamental Sciences (IPM), 19395-5531, Tehran, Iran.
We study the spontaneous configuration transitions of an active semi-flexible polymer between spiral and non-spiral states, and show that the configuration dynamics is fully described by a subcritical pitchfork bifurcation. Exploiting the fact that an active polymer barely moves in spiral states and exhibits net displacements in non-spiral states, we theoretically prove that the motion of the active polymer is consistent with a run-and-tumble-like dynamics. Moreover, we find that there exists an optimal self-propelling force that maximizes the diffusion coefficient.
View Article and Find Full Text PDFJ Chem Phys
September 2024
Department of Physics, Indian Institute of Science Education and Research, Bhopal 462066, Madhya Pradesh, India.
Polyampholytes (PAs) are charged polymers composed of positively and negatively charged monomers along their backbone. The sequence of the charged monomers and the bending of the chain significantly influence the conformation and dynamical behavior of the PA. Using coarse-grained molecular dynamics simulations, we comprehensively study the structural and dynamical properties of flexible and semi-flexible PAs.
View Article and Find Full Text PDFSoft Matter
August 2024
Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005, India.
We consider a two-dimensional, tangentially active, semi-flexible, self-avoiding polymer to find a dynamical re-entrant transition between motile open chains and spinning achiral spirals with increasing activity. Utilizing probability distributions of the turning number, we ascertain the comparative stability of the spiral structure and present a detailed phase diagram within the activity inertia plane. The onset of spiral formation at low activity levels is governed by a torque balance and is independent of inertia.
View Article and Find Full Text PDFBiomater Adv
October 2024
Institute of Biochemistry, Leipzig University, 04103 Leipzig, Germany. Electronic address:
The mechanical characteristics of the extracellular environment are known to significantly influence cancer cell behavior in vivo and in vitro. The structural complexity and viscoelastic dynamics of the extracellular matrix (ECM) pose significant challenges in understanding its impact on cancer cells. Herein, we report distinct regulatory signatures in the invasion of different breast cancer cell lines into three-dimensional (3D) fibrillar collagen networks, caused by systematic modifications of the physical network properties.
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