Lead clusters: different potentials, different structures

The lowest-energy structures of lead clusters interacting via a Gupta potential are obtained for N<151. Structures based on Marks decahedra dominate at the larger sizes. These results are very different from those obtained previously using a lead glue potential, and the origins of the differences are related back to differences in the potential.Comment: 6 pages, 4 figures, TAMC4 proceeding

Exploring the origins of the power-law properties of energy landscapes: An egg-box model

Multidimensional potential energy landscapes (PELs) have a Gaussian distribution for the energies of the minima, but at the same time the distribution of the hyperareas for the basins of attraction surrounding the minima follows a power-law. To explore how both these features can simultaneously be true, we introduce an ``egg-box'' model. In these model landscapes, the Gaussian energy distribution is used as a starting point and we examine whether a power-law basin area distribution can arise as a natural consequence through the swallowing up of higher-energy minima by larger low-energy basins when the variance of this Gaussian is increased sufficiently. Although the basin area distribution is substantially broadened by this process,it is insufficient to generate power-laws, highlighting the role played by the inhomogeneous distribution of basins in configuration space for actual PELs.Comment: 7 pages, 8 figure

A self-consistent approach to measure preferential attachment in networks and its application to an inherent structure network

Preferential attachment is one possible way to obtain a scale-free network. We develop a self-consistent method to determine whether preferential attachment occurs during the growth of a network, and to extract the preferential attachment rule using time-dependent data. Model networks are grown with known preferential attachment rules to test the method, which is seen to be robust. The method is then applied to a scale-free inherent structure network, which represents the connections between minima via transition states on a potential energy landscape. Even though this network is static, we can examine the growth of the network as a function of a threshold energy (rather than time), where only those transition states with energies lower than the threshold energy contribute to the network.For these networks we are able to detect the presence of preferential attachment, and this helps to explain the ubiquity of funnels on energy landscapes. However, the scale-free degree distribution shows some differences from that of a model network grown using the obtained preferential attachment rules, implying that other factors are also important in the growth process.Comment: 8 pages, 8 figure

DNA hairpins destabilize duplexes primarily by promoting melting rather than by inhibiting hybridization

The effect of secondary structure on DNA duplex formation is poorly understood. Using oxDNA, a nucleotide level coarse-grained model of DNA, we study how hairpins influence the rate and reaction pathways of DNA hybridzation. We compare to experimental systems studied by Gao et al. (1) and find that 3-base pair hairpins reduce the hybridization rate by a factor of 2, and 4-base pair hairpins by a factor of 10, compared to DNA with limited secondary structure, which is in good agreement with experiments. By contrast, melting rates are accelerated by factors of ∼100 and ∼2000. This surprisingly large speed-up occurs because hairpins form during the melting process, and significantly lower the free energy barrier for dissociation. These results should assist experimentalists in designing sequences to be used in DNA nanotechnology, by putting limits on the suppression of hybridization reaction rates through the use of hairpins and offering the possibility of deliberately increasing dissociation rates by incorporating hairpins into single strands.The effect of secondary structure on DNA duplex formation is poorly understood. Using oxDNA, a nucleotide level coarse-grained model of DNA, we study how hairpins influence the rate and reaction pathways of DNA hybridzation. We compare to experimental systems studied by Gao et al. (1) and find that 3-base pair hairpins reduce the hybridization rate by a factor of 2, and 4-base pair hairpins by a factor of 10, compared to DNA with limited secondary structure, which is in good agreement with experiments. By contrast, melting rates are accelerated by factors of similar to 100 and similar to 2000. This surprisingly large speed-up occurs because hairpins form during the melting process, and significantly lower the free energy barrier for dissociation. These results should assist experimentalists in designing sequences to be used in DNA nanotechnology, by putting limits on the suppression of hybridization reaction rates through the use of hairpins and offering the possibility of deliberately increasing dissociation rates by incorporating hairpins into single strands

The effect of scale-free topology on the robustness and evolvability of genetic regulatory networks

We investigate how scale-free (SF) and Erdos-Renyi (ER) topologies affect the interplay between evolvability and robustness of model gene regulatory networks with Boolean threshold dynamics. In agreement with Oikonomou and Cluzel (2006) we find that networks with SFin topologies, that is SF topology for incoming nodes and ER topology for outgoing nodes, are significantly more evolvable towards specific oscillatory targets than networks with ER topology for both incoming and outgoing nodes. Similar results are found for networks with SFboth and SFout topologies. The functionality of the SFout topology, which most closely resembles the structure of biological gene networks (Babu et al., 2004), is compared to the ER topology in further detail through an extension to multiple target outputs, with either an oscillatory or a non-oscillatory nature. For multiple oscillatory targets of the same length, the differences between SFout and ER networks are enhanced, but for non-oscillatory targets both types of networks show fairly similar evolvability. We find that SF networks generate oscillations much more easily than ER networks do, and this may explain why SF networks are more evolvable than ER networks are for oscillatory phenotypes. In spite of their greater evolvability, we find that networks with SFout topologies are also more robust to mutations than ER networks. Furthermore, the SFout topologies are more robust to changes in initial conditions (environmental robustness). For both topologies, we find that once a population of networks has reached the target state, further neutral evolution can lead to an increase in both the mutational robustness and the environmental robustness to changes in initial conditions.Comment: 16 pages, 15 figure

Note: Heterogeneous ice nucleation on silver-iodide-like surfaces

We attempt to simulate the heterogeneous nucleation of ice at model silver-iodide surfaces and find relatively facile ice nucleation and growth at the Ag(+) terminated basal face, but never see nucleation at the I(-) terminated basal face or the prism and normal faces. Water molecules strongly adsorb onto the Ag(+) terminated face to give a well-ordered hexagonal ice-like bilayer that then acts as a template for further ice growth

Note: Heterogeneous ice nucleation on silver-iodide-like surfaces

We attempt to simulate the heterogeneous nucleation of ice at model silver-iodide surfaces and find relatively facile ice nucleation and growth at the Ag(+) terminated basal face, but never see nucleation at the I(-) terminated basal face or the prism and normal faces. Water molecules strongly adsorb onto the Ag(+) terminated face to give a well-ordered hexagonal ice-like bilayer that then acts as a template for further ice growth

Apicultura ecològica vs. tradicional

Treball presentat a l'assignatura de Deontologia i Veterinària Legal (21223

Plectoneme tip bubbles : coupled denaturation and writhing in supercoiled DNA

We predict a novel conformational regime for DNA, where denaturation bubbles form at the tips of plectonemes, and study its properties using coarse-grained simulations. For negative supercoiling, this regime lies between bubble-dominated and plectoneme-dominated phases, and explains the broad transition between the two observed in experiment. Tip bubbles cause localisation of plectonemes within thermodynamically weaker AT-rich sequences, and can greatly suppress plectoneme diffusion by a pinning mechanism. They occur for supercoiling densities and forces that are typically encountered for DNA in vivo, and may be exploited for biological control of genomic processes