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arXiv2002

Folding dynamics of the helical structures in a minimal model

The folding of a polypeptide is an example of the cooperative effects of the amino-acid residues. Of recent interest is how a secondary structure, such as a helix, spontaneously forms during the collapse of a peptide from an initial denatured state. The Monte Carlo implementation of a recent helix-forming model enables us to study the entire folding process dynamically. As shown by the computer simulations, the foldability and helical propagation are both strongly correlated to the nucleation properties of the sequence.

cond-mat.soft↗

arXiv2001

Nonlinearity-induced conformational instability and dynamics of biopolymers

We propose a simple phenomenological model for describing the conformational dynamics of biopolymers via the nonlinearity-induced buckling and collapse (i.e. coiling up) instabilities. Taking into account the coupling between the internal and mechanical degrees of freedom of a semiflexible biopolymer chain, we show that self-trapped internal excitations (such as amide-I vibrations in proteins, base-pair vibrations in DNA, or polarons in proteins) may produce the buckling and collapse instabilities of an initially straight chain. These instabilities remain latent in a straight infinitely long chain, because the bending of such a chain would require an infinite energy. However, they manifest themselves as soon as we consider more realistic cases and take into account a finite length of the chain. In this case the nonlinear localized modes may act as drivers giving impetus to the conformational dynamics of biopolymers. The buckling instability is responsible, in particular, for the large-amplitude localized bending waves which accompany the nonlinear modes propagating along the chain. In the case of the collapse instability, the chain folds into a compact three-dimensional coil. The viscous damping of the aqueous environment only slows down the folding of the chain, but does not stop it even for a large damping. We find that these effects are only weakly affected by the peculiarities of the interaction potentials, and thus they should be generic for different models of semiflexible chains carrying nonlinear localized excitations.

cond-mat.soft↗

arXiv2001

Discrete charge patterns, Coulomb correlations and interactions in protein solutions

The effective Coulomb interaction between globular proteins is calculated as a function of monovalent salt concentration $c_s$, by explicit Molecular Dynamics simulations of pairs of model proteins in the presence of microscopic co and counterions. For discrete charge patterns of monovalent sites on the surface, the resulting osmotic virial coefficient $B_2$ is found to be a strikingly non-monotonic function of $c_s$. The non-monotonicity follows from a subtle Coulomb correlation effect which is completely missed by conventional non-linear Poisson-Boltzmann theory and explains various experimental findings.

cond-mat.soft↗

arXiv2002

Comment on " A simple model for DNA denaturation"

The replacment of mutual avoidance of polymers by a long-range interaction of the type proposed by Garel etal (Europhys. Lett. 55, 132 (2001), cond-mat/0101058) is inconsistent with the prevalent renormalization group arguments.

cond-mat.stat-mech↗

arXiv2001

Single Chain Force Spectroscopy: Sequence Dependence

We study the elastic properties of a single A/B copolymer chain with a specific sequence. We predict a rich structure in the force extension relations which can be addressed to the sequence. The variational method is introduced to probe local minima on the path of stretching and releasing. At given force, we find multiple configurations which are separated by energy barriers. A collapsed globular configuration consists of several domains which unravel cooperatively. Upon stretching, unfolding path shows stepwise pattern corresponding to the unfolding of each domain. While releasing, several cores can be created simultaneously in the middle of the chain resulting in a different path of collapse.

cond-mat.soft↗

arXiv2003

Mean first passage time analysis reveals rate-limiting steps, parallel pathways and dead ends in a simple model of protein folding

We have analyzed dynamics on the complex free energy landscape of protein folding in the FOLD-X model, by calculating for each state of the system the mean first passage time to the folded state. The resulting kinetic map of the folding process shows that it proceeds in jumps between well-defined, local free energy minima. Closer analysis of the different local minima allows us to reveal secondary, parallel pathways as well as dead ends.

cond-mat.stat-mech↗

arXiv2002

The unbinding transition of mixed fluid membranes

A phenomenological model for the unbinding transition of multi-component fluid membranes is proposed, where the unbinding transition is described using a theory analogous to Flory-Huggins theory for polymers. The coupling between the lateral phase separation of inclusion molecules and the membrane-substrate distance explains the phase coexistence between two unbound phases as observed in recent experiments by Marx et al. [Phys. Rev. Lett. 88, 138102 (2002)]. Bellow a critical end-point temperature, we find that the unbinding transition becomes first-order for multi-component membranes.

cond-mat.soft↗

arXiv2004

Helicase activity on DNA as a propagating front

We develop a propagating front analysis, in terms of a local probability of zipping, for the helicase activity of opening up a double stranded DNA (dsDNA). In a fixed-distance ensemble (conjugate to the fixed-force ensemble) the front separates the zipped and unzipped phases of a dsDNA and a drive acts locally around the front. Bounds from variational analysis and numerical estimates for the speed of a helicase are obtained. Different types of helicase behaviours can be distinguished by the nature of the drive.

cond-mat.soft↗

arXiv2003

Simple Models of Plant Learning and Memory

Plants are capable of intelligent responses to complex environmental signals. Learning and memory play fundamental roles in such responses. Two simple models of plant memory are proposed based on the calcium-signalling system. The memory states correspond to steady state distributions of calcium ions.

cond-mat↗

arXiv2003

Biology helps you to win a game

We present a game of interacting agents which mimics the complex dynamics found in many natural and social systems. These agents modify their strategies periodically, depending on their performances using genetic crossover mechanisms, inspired by biology. We study the performances of the agents under different conditions, and how they adapt themselves. In addition the dynamics of the game is investigated.

cond-mat.stat-mech↗

arXiv2003

Multiple Folding Pathways of the SH3 domain

Experimental observations suggest that proteins follow different pathways under different environmental conditions. We perform molecular dynamics simulations of a model of the SH3 domain over a broad range of temperatures, and identify distinct pathways in the folding transition. We determine the kinetic partition temperature --the temperature for which the SH3 domain undergoes a rapid folding transition with minimal kinetic barriers-- and observe that below this temperature the model protein may undergo a folding transition via multiple folding pathways. The folding kinetics is characterized by slow and fast pathways and the presence of only one or two intermediates. Our findings suggest the hypothesis that the SH3 domain, a protein for which only two-state folding kinetics was observed in previous experiments, may exhibit intermediates states under extreme experimental conditions, such as very low temperatures. A very recent report (Viguera et al., Proc. Natl. Acad. Sci. USA, 100:5730--5735, 2003) of an intermediate in the folding transition of the Bergerac mutant of the alpha-spectrin SH3 domain protein supports this hypothesis.

physics.bio-ph↗

arXiv1998

Switching model with two habitats and a predator involving group defence

Switching model with one predator and two prey species is considered. The prey species have the ability of group defence. Therefore, the predator will be attracted towards that habitat where prey are less in number. The stability analysis is carried out for two equilibrium values. The theoretical results are compared with the numerical results for a set of values. The Hopf bifuracation analysis is done to support the stability results.

physics.bio-ph↗

arXiv2001

A Stochastic Analysis of a Brownian Ratchet Model for Actin-Based Motility and Integrate-and-Firing Neurons

In recent single-particle tracking (SPT) measurements on {\it Listeria monocytogenes} motility {\em in vitro}, the actin-based stochastic dynamics of the bacterium movement is analyzed statistically (Kuo and McGrath, 2000). The mean-square displacement (MSD) of the detrended trajectory exhibit a linear behavior; it has been suggested that a corresponding analysis for the Brownian ratchet model (Peskin, Odell, & Oster, 1993) leads to a non-monotonic MSD. A simplified version of the Brownian ratchet, when its motion is limited by the bacterium movement, is proposed and analyzed stochastically. Analytical results for the simple model are obtained and statistical data analysis is investigated. The MSD of the stochastic bacterium movement is a quadratic function while the MSD for the detrended trajectory is shown to be linear. The mean velocity and effective diffusion constant of the propelled bacterium in the long-time limit, and the short-time relaxation are obtained from the MSD analysis. The MSD of the gap between actin and the bacterium exhibits an oscillatory behavior when there is a large resistant force from the bacterium. The stochastic model for actin-based motility is also mathematically equivalent to a model for integrate-and-firing neurons. Hence our mathematical results have applications in other biological problems. For comparison, a continuous formalism of the BR model with great analytical simplicity is also studied.

cond-mat.stat-mech↗