Amoeba Monte Carlo algorithms for random trees with controlled branching activity: Efficient trial move generation and universal dynamics.

The reptation Monte Carlo algorithm is a simple, physically motivated and efficient method for equilibrating semidilute solutions of linear polymers. Here, we propose two simple generalizations for the analog Amoeba algorithm for randomly branching chains, which allow us to efficiently deal with random trees with controlled branching activity. We analyze the rich relaxation dynamics of Amoeba algorithms and demonstrate the existence of an unexpected scaling regime for the tree relaxation.

DNA supercoiling in bacteria: state of play and challenges from a viewpoint of physics based modeling.

DNA supercoiling is central to many fundamental processes of living organisms. Its average level along the chromosome and over time reflects the dynamic equilibrium of opposite activities of topoisomerases, which are required to relax mechanical stresses that are inevitably produced during DNA replication and gene transcription. Supercoiling affects all scales of the spatio-temporal organization of bacterial DNA, from the base pair to the large scale chromosome conformation.

Dynamics of fluid bilayer vesicles: Soft meshes and robust curvature energy discretization.

Continuum models like the Helfrich Hamiltonian are widely used to describe fluid bilayer vesicles. Here we study the molecular dynamics compatible dynamics of the vertices of two-dimensional meshes representing the bilayer, whose in-plane motion is only weakly constrained. We show (i) that Jülicher's discretization of the curvature energy offers vastly superior robustness for soft meshes compared to the commonly employed expression by Gommper and Kroll and (ii) that for sufficiently soft meshes, the typical behavior of fluid bilayer vesicles can emerge even if the mesh connectivity remains fixed throughout the simulations.

Multiscale equilibration of highly entangled isotropic model polymer melts.

We present a computationally efficient multiscale method for preparing equilibrated, isotropic long-chain model polymer melts. As an application, we generate Kremer-Grest melts of 1000 chains with 200 entanglements and 25 000-2000 beads/chain, which cover the experimentally relevant bending rigidities up to and beyond the limit of the isotropic-nematic transition. In the first step, we employ Monte Carlo simulations of a lattice model to equilibrate the large-scale chain structure above the tube scale while ensuring a spatially homogeneous density distribution.

Monte Carlo simulation of a lattice model for the dynamics of randomly branching double-folded ring polymers.

Supercoiled DNA, crumpled interphase chromosomes, and topologically constrained ring polymers often adopt treelike, double-folded, randomly branching configurations. Here we study an elastic lattice model for tightly double-folded ring polymers, which allows for the spontaneous creation and deletion of side branches coupled to a diffusive mass transport, which is local both in space and on the connectivity graph of the tree. We use Monte Carlo simulations to study systems falling into three different universality classes: ideal double-folded rings without excluded volume interactions, self-avoiding double-folded rings, and double-folded rings in the melt state.

Single-molecule stretching experiments of flexible (wormlike) chain molecules in different ensembles: Theory and a potential application of finite chain length effects to nick-counting in DNA.

We propose a formalism for deriving force-elongation and elongation-force relations for flexible chain molecules from analytical expressions for their radial distribution function, which provides insight into the factors controlling the asymptotic behavior and finite chain length corrections. In particular, we apply this formalism to our previously developed interpolation formula for the wormlike chain end-to-end distance distribution. The resulting expression for the asymptotic limit of infinite chain length is of similar quality to the numerical evaluation of Marko and Siggia's variational theory and considerably more precise than their interpolation formula.

Conformational statistics of randomly branching double-folded ring polymers.

The conformations of topologically constrained double-folded ring polymers can be described as wrappings of randomly branched primitive trees. We extend previous work on the tree statistics under different (solvent) conditions to explore the conformational statistics of double-folded rings in the limit of tight wrapping. In particular, we relate the exponents characterizing the ring statistics to those describing the primitive trees and discuss the distribution functions [Formula: see text] and [Formula: see text] for the spatial distance, [Formula: see text], and tree contour distance, L, between monomers as a function of their ring contour distance, [Formula: see text].

Physics behind the mechanical nucleosome positioning code.

The positions along DNA molecules of nucleosomes, the most abundant DNA-protein complexes in cells, are influenced by the sequence-dependent DNA mechanics and geometry. This leads to the "nucleosome positioning code", a preference of nucleosomes for certain sequence motives. Here we introduce a simplified model of the nucleosome where a coarse-grained DNA molecule is frozen into an idealized superhelical shape.

Beyond Flory theory: Distribution functions for interacting lattice trees.

While Flory theories [J. Isaacson and T. C.

Flory theory of randomly branched polymers.

Randomly branched polymer chains (or trees) are a classical subject of polymer physics with connections to the theory of magnetic systems, percolation and critical phenomena. More recently, the model has been reconsidered for RNA, supercoiled DNA and the crumpling of topologically-constrained polymers. While solvable in the ideal case, little is known exactly about randomly branched polymers with volume interactions.

Computer simulations of melts of randomly branching polymers.

Randomly branching polymers with annealed connectivity are model systems for ring polymers and chromosomes. In this context, the branched structure represents transient folding induced by topological constraints. Here we present computer simulations of melts of annealed randomly branching polymers of 3 ≤ N ≤ 1800 segments in d = 2 and d = 3 dimensions.

Multiscale approach to equilibrating model polymer melts.

We present an effective and simple multiscale method for equilibrating Kremer Grest model polymer melts of varying stiffness. In our approach, we progressively equilibrate the melt structure above the tube scale, inside the tube and finally at the monomeric scale. We make use of models designed to be computationally effective at each scale.

Inferring coarse-grain histone-DNA interaction potentials from high-resolution structures of the nucleosome.

The histone-DNA interaction in the nucleosome is a fundamental mechanism of genomic compaction and regulation, which remains largely unknown despite increasing structural knowledge of the complex. In this paper, we propose a framework for the extraction of a nanoscale histone-DNA force-field from a collection of high-resolution structures, which may be adapted to a larger class of protein-DNA complexes. We applied the procedure to a large crystallographic database extended by snapshots from molecular dynamics simulations.

Ring polymers in the melt state: the physics of crumpling.

The conformational statistics of ring polymers in melts or dense solutions is strongly affected by their quenched microscopic topological state. The effect is particularly strong for nonconcatenated unknotted rings, which are known to crumple and segregate and which have been implicated as models for the generic behavior of interphase chromosomes. Here we use a computationally efficient multiscale approach to show that melts of rings of total contour length Lr can be quantitatively mapped onto melts of interacting lattice trees with gyration radii ⟨R(g)(2)(Lr)⟩ ∝ L(r)(2ν) and ν = 0.

Temperature dependence of the DNA double helix at the nanoscale: structure, elasticity, and fluctuations.

Biological organisms exist over a broad temperature range of -15°C to +120°C, where many molecular processes involving DNA depend on the nanoscale properties of the double helix. Here, we present results of extensive molecular dynamics simulations of DNA oligomers at different temperatures. We show that internal basepair conformations are strongly temperature-dependent, particularly in the stretch and opening degrees of freedom whose harmonic fluctuations can be considered the initial steps of the DNA melting pathway.

Monte carlo adaptive resolution simulation of multicomponent molecular liquids.

Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of the simulation domain. The nonmatching properties of high- and low-resolution models, however, lead to thermodynamic imbalances between the system's subdomains. Such inhomogeneities can be healed by appropriate compensation forces, whose calculation requires nontrivial iterative procedures.

Hamiltonian adaptive resolution simulation for molecular liquids.

Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we present a new scheme formulated in terms of a global Hamiltonian. Within this approach equilibrium states corresponding to well-defined statistical ensembles can be generated making use of all standard molecular dynamics or Monte Carlo methods.

Topological versus rheological entanglement length in primitive-path analysis protocols, tube models, and slip-link models.

We show that the front factor appearing in the shear modulus of a phantom network, G(ph) = (1-2/f)(ρk(B)T)/N(s), also controls the ratio of the strand length, N(s), and the number of monomers per Kuhn length of the primitive paths, N(ph)(PPKuhn), characterizing the average network conformation. In particular, N(ph)(PPKuhn) = N(s)/(1-2/f) and G(ph) = (ρk(B)T)/N(ph)(PPKuhn). Neglecting the difference between cross-links and slip-links, these results can be transferred to entangled systems and the interpretation of primitive path analysis data.

Multi-scale modeling of diffusion-controlled reactions in polymers: renormalisation of reactivity parameters.

The quantitative description of polymeric systems requires hierarchical modeling schemes, which bridge the gap between the atomic scale, relevant to chemical or biomolecular reactions, and the macromolecular scale, where the longest relaxation modes occur. Here, we use the formalism for diffusion-controlled reactions in polymers developed by Wilemski, Fixman, and Doi to discuss the renormalisation of the reactivity parameters in polymer models with varying spatial resolution. In particular, we show that the adjustments are independent of chain length.

Bubble statistics and positioning in superhelically stressed DNA.

We present a general framework to study the thermodynamic denaturation of double-stranded DNA under superhelical stress. We report calculations of position- and size-dependent opening probabilities for bubbles along the sequence. Our results are obtained from transfer-matrix solutions of the Zimm-Bragg model for unconstrained DNA and of a self-consistent linearization of the Benham model for superhelical DNA.

From crystal and NMR structures, footprints and cryo-electron-micrographs to large and soft structures: nanoscale modeling of the nucleosomal stem.

The interaction of histone H1 with linker DNA results in the formation of the nucleosomal stem structure, with considerable influence on chromatin organization. In a recent paper [Syed,S.H.

Stress relaxation in entangled polymer melts.

We present an extensive set of simulation results for the stress relaxation in equilibrium and step-strained bead-spring polymer melts. The data allow us to explore the chain dynamics and the shear relaxation modulus, G(t), into the plateau regime for chains with Z=40 entanglements and into the terminal relaxation regime for Z=10. Using the known (Rouse) mobility of unentangled chains and the melt entanglement length determined via the primitive path analysis of the microscopic topological state of our systems, we have performed parameter-free tests of several different tube models.

Looping probabilities in model interphase chromosomes.

Fluorescence in-situ hybridization (FISH) and chromosome conformation capture (3C) are two powerful techniques for investigating the three-dimensional organization of the genome in interphase nuclei. The use of these techniques provides complementary information on average spatial distances (FISH) and contact probabilities (3C) for specific genomic sites. To infer the structure of the chromatin fiber or to distinguish functional interactions from random colocalization, it is useful to compare experimental data to predictions from statistical fiber models.