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Steen Rasmussen

Publications and source records attributed to Steen Rasmussen.

16 recordsLinked to original sources

Protocellular energetics: Free energy estimates for all metabolic, self-assembly and vesicle fission processes

As minimal cells or protocells are dramatically simpler than modern unicells it is possible to quantitatively estimate free energy changes for every process in the lifecycle of a protocell and compare these with estimates of the free energy changes for lifecycles in modern unicells. We present quantitative estimates of all metabolic changes in part by new density function theory (DFT) estimations, in part by compiling previously measured or estimated free energy changes, and in part by new thermodynamic calculations for all self-assembly, vesicle bending, and fission energies.

physics.bio-ph

Metabolism, information, and viability in a simulated physically-plausible protocell

Critical experimental design issues connecting energy transduction and inheritable information within a protocell are explored and elucidated. The protocell design utilizes a photo-driven energy transducer (a ruthenium complex) to turn resource molecules into building blocks, in a manner that is modulated by a combinatorial DNA-based co-factor. This co-factor molecule serves as part of an electron relay for the energy transduction mechanism, where the charge-transport rates depend on the sequence that contains an oxo-guanine. The co-factor also acts as a store of inheritable information due to its ability to replicate non-enzymatically through template-directed ligation. Together, the energy transducer and the co-factor act as a metabolic catalyst that produces co-factor DNA building blocks as well as fatty acids (from picolinium ester and modified DNA oligomers), where the fatty acids self-assemble into vesicles on which exterior surface both the co-factor (DNA) and the energy transducer are anchored with hydrophobic tails. Here we use simulations to study how the co-factor sequence determines its fitness as reflected by charge transfer and replication rates. To estimate the impact on the protocell, we compare these rates with previously measured metabolic rates from a similar system where the charge transfer is directly between the ruthenium complex and the oxo-guanine (without DNA replication and charge transport). Replication and charge transport turn out to have different and often opposing sequence requirements. Functional information of the co-factor molecules is used to probe the feasibility of randomly picking co-factor sequences from a limited population of co-factors molecules, where a good co-factor can enhance both metabolic biomass production and its own replication rate.

physics.bio-ph

Dynamics of Darwinian versus Baldwinian versus Lamarckian evolution

In recent years, studies in epigenetic inheritance in biological systems as well as studies on evolution in non-biological systems e.g., machine learning and robotics, have reopened the discussion of non-Darwinian methods of evolutionary optimization. In this paper, the three most prominent classical evolutionary strategies Lamarckian, Darwinian, and Baldwinian are implemented and compared in an agent-based simulation. The dynamics of optimization and learning are studied in constant as well as in dynamic environments, both as single evolutionary strategy populations and as mixed evolutionary strategy populations. The three different agent types are implemented as simple objects that need to gather resources to replicate. The agent fitness is defined through a bitstring match between the agent and the environment and to replicate each agent needs to gather sufficient resources. To make a fair comparison between the three different evolutionary methods, we can assume that both the ability to learn within an individual's lifetime and the learning process itself require additional resources compared to an evolutionary process without lifetime learning. When all three strategies coexist and we vary the replication costs for the different strategies we find the following general pattern: The evolutionary advantage decreases for Lamarckian and Baldwinian strategies as their learning costs increase and/or as their relative replication costs increase compared to the Darwinian strategies, and in most situations the Baldwinian strategy performs in between the Darwinian and Lamarckian strategies. Finally, as our investigations emphasize the superiority of the Lamarckian strategy in most cases with low learning cost, it is interesting to note that a corresponding biological inheritance mechanism did not evolve, while the Lamarckian strategy is currently extensively used in technology applications.

nlin.AO

Human wealth evolution is an accelerating expansion underpinned by a decelerating optimization process

Optimization and expansion are two modes of staged evolution of complex systems where macroscopic observables change at a decreasing, respectively increasing, rate. A prime example of evolutionary expansion, Gross Domestic Product (GDP) time series gauge economic activities in changing societal structures,} and the accelerating trend of their growth probably reflects a manyfold increase of the human interactions that drive change. We show how optimization and expansion can coexist by replacing `wall clock time' $t$ as independent variable with a measure of human interactions intensity $τ$. Our analysis of eight centuries of yearly GDP data from three regions of Western Europe is carried out in two steps. First, a Monte Carlo algorithm is used to fit the GDP data to a piecewise continuous function comprising a sequence of exponentials with different exponents. In a second step, GDP data are plotted vs. $τ$ and shown to display two logarithmic regimes, both decelerating, that are joined by a power-law cross-over period. We connect the end of the first regime and the beginning of the second with the dawn of the Industrial Revolution and the societal impact of new transport, communication and production technologies that became widely available after World War I. We conclude that wealth evolution in terms of $τ$ is a decelerating process with the hallmarks of record dynamics optimization.

physics.soc-ph

Human wealth evolution: trends and fluctuations

Is a causal description of human wealth history conceivable? To investigate the matter we introduce a simple causal albeit strongly aggregated model, assuming that the observed wealth growth is mainly driven by human collaborative efforts whose intensity itself increases with increasing wealth. As an empirical reference we use time series describing eight centuries of per capita annual gross domestic products (GDP) of three European countries, the UK, France and Sweden. The model requires a population large enough for disruptive events, e.g. famine, epidemics and wars, not to destroy the fundamental workings of society. The wealth evolution trend can then be described by an ordinary differential equation with three free parameters. The solution features a finite time singularity, which suggests a lack of long term sustainability. The year at which the singularity occurs has a slight variation near 2020 AD from one country to another. GDP time series curtailed after 1900 AD produce similar values for the occurrence of the singularity, which thus could be predicted more than hundred years ago. Curtailing the GDP series from the early years up to 1700 AD also produces stable and consistent predictions for the singularity time. {Power spectra are obtained for de-trended data spanning eight centuries, as well as for the first and last four centuries of the same period. All spectra have an overall signature where the power decays as the inverse frequency squared. The embedded peaks are reminiscent of the cycles described in the economic literature, but are also present in time series far predating industrialization. The background fluctuations in the GDP series is tentatively interpreted as societal response to disruptive stochastic events. e.g. new economic activities following epochal discoveries, as well as wars and epidemics

nlin.AO

An Overview of Open-Ended Evolution: Editorial Introduction to the Open-Ended Evolution II Special Issue

Nature's spectacular inventiveness, reflected in the enormous diversity of form and function displayed by the biosphere, is a feature of life that distinguishes living most strongly from nonliving. It is, therefore, not surprising that this aspect of life should become a central focus of artificial life. We have known since Darwin that the diversity is produced dynamically, through the process of evolution; this has led life's creative productivity to be called Open-Ended Evolution (OEE) in the field. This article introduces the second of two special issues on current research in OEE and provides an overview of the contents of both special issues. Most of the work was presented at a workshop on open-ended evolution that was held as a part of the 2018 Conference on Artificial Life in Tokyo, and much of it had antecedents in two previous workshops on open-ended evolution at artificial life conferences in Cancun and York. We present a simplified categorization of OEE and summarize progress in the field as represented by the articles in this special issue.

cs.NE

Sequence selection by dynamical symmetry breaking in an autocatalytic binary polymer model

Template directed replication of nucleic acids is at the essence of all living beings and a major milestone for any origin of life scenario. We here present an idealized model of prebiotic sequence replication, where binary polymers act as templates for their autocatalytic replication, thereby serving as each others reactants and products in an intertwined molecular ecology. Our model demonstrates how autocatalysis alters the qualitative and quantitative system dynamics in counter-intuitive ways. Most notably, numerical simulations reveal a very strong intrinsic selection mechanism that favours the appearance of a few population structures with highly ordered and repetitive sequence patterns when starting from a pool of monomers. We demonstrate both analytically and through simulation how this "selection of the dullest" is caused by continued symmetry breaking through random fluctuations in the transient dynamics that are amplified by autocatalysis and eventually propagate to the population level. The impact of these observations on related prebiotic mathematical models is discussed.

q-bio.MN

Non-Equilibrium Thermodynamics of Self-Replicating Protocells

We provide a non-equilibrium thermodynamic description of the life-cycle of a droplet based, chemically feasible, system of protocells. By coupling the protocells metabolic kinetics with its thermodynamics, we demonstrate how the system can be driven out of equilibrium to ensure protocell growth and replication. This coupling allows us to derive the equations of evolution and to rigorously demonstrate how growth and replication life-cycle can be understood as a non-equilibrium thermodynamic cycle. The process does not appeal to genetic information or inheritance, and is based only on non-equilibrium physics considerations. Our non-equilibrium thermodynamic description of simple, yet realistic, processes of protocell growth and replication, represents an advance in our physical understanding of a central biological phenomenon both in connection to the origin of life and for modern biology.

cond-mat.soft

Sequence selection in an autocatalytic binary polymer model

An autocatalytic pattern matching polymer system is studied as an abstract model for chemical ecosystem evolution. Highly ordered populations with particular sequence patterns appear spontaneously out of a vast number of possible states. The interplay between the selected microscopic sequence patterns and the macroscopic cooperative structures is examined. Stability, fluctuations, and evolutionary selection mechanisms are investigated for the involved self-organizing processes.

q-bio.MN

Non-Ideality of a DNA Strand Displacement AND Gate Studied with a Dynamic Bonded DNA Model

We perform a spatially resolved simulation study of an AND gate based on DNA strand displacement using several lengths of the toehold and the adjacent domains. DNA strands are modelled using a coarse-grained dynamic bonding model {[}C. Svaneborg, Comp. Phys. Comm. 183, 1793 (2012){]}. We observe a complex transition path from the initial state to the final state of the AND gate. This path is strongly influenced by non-ideal effects due to transient bubbles revealing undesired toeholds and thermal melting of whole strands. We have also characterized the bound and unbound kinetics of single strands, and in particular the kinetics of the total AND operation and the three distinct distinct DNA transitions that it is based on. We observe a exponential kinetic dependence on the toehold length of the competitive displacement operation, but that the gate operation time is only weakly dependent on both the toehold and adjacent domain length. Our gate displays excellent logical fidelity in three input states, and quite poor fidelity in the fourth input state. This illustrates how non-ideality can have very selective effects on fidelity. Simulations and detailed analysis such as those presented here provide molecular insights into strand displacement computation, that can be also be expected in chemical implementations.

physics.bio-ph

DNA Self-Assembly and Computation Studied with a Coarse-grained Dynamic Bonded Model

We study DNA self-assembly and DNA computation using a coarse-grained DNA model within the directional dynamic bonding framework {[}C. Svaneborg, Comp. Phys. Comm. 183, 1793 (2012){]}. In our model, a single nucleotide or domain is represented by a single interaction site. Complementary sites can reversibly hybridize and dehybridize during a simulation. This bond dynamics induces a dynamics of the angular and dihedral bonds, that model the collective effects of chemical structure on the hybridization dynamics. We use the DNA model to perform simulations of the self-assembly kinetics of DNA tetrahedra, an icosahedron, as well as strand displacement operations used in DNA computation.

cond-mat.soft

On the Growth Rate of Non-Enzymatic Molecular Replicators

It is well known that non-enzymatic template directed molecular replicators X + nO ---> 2X exhibit parabolic growth d[X]/dt = k [X]^{1/2}. Here, we analyze the dependence of the effective replication rate constant k on hybridization energies, temperature, strand length, and sequence composition. First we derive analytical criteria for the replication rate k based on simple thermodynamic arguments. Second we present a Brownian dynamics model for oligonucleotides that allows us to simulate their diffusion and hybridization behavior. The simulation is used to generate and analyze the effect of strand length, temperature, and to some extent sequence composition, on the hybridization rates and the resulting optimal overall rate constant k. Combining the two approaches allows us to semi-analytically depict a fitness landscape for template directed replicators. The results indicate a clear replication advantage for longer strands at low temperatures.

q-bio.BM

Life cycle of a minimal protocell - a dissipative particle dynamics (DPD) study

Cross-reactions and other systematic issues generated by the coupling of functional chemical subsystems pose the largest challenge for assembling a viable protocell in the laboratory. Our current work seeks to identify and clarify such key issues as we represent and analyze in simulation a full implementation of a minimal protocell. Using a 3D dissipative particle dynamics (DPD) simulation method we are able to address the coupled diffusion, self-assembly, and chemical reaction processes, required to model a full life cycle of the protocell, the protocell being composed of coupled genetic, metabolic, and container subsystems. Utilizing this minimal structural and functional representation of the constituent molecules, their interactions, and their reactions, we identify and explore the nature of the many linked processes for the full protocellular system.

nlin.AO

Hyperdynamics for entropic systems: time-space compression and pair correlation function approximation

We develop a generalized hyperdynamics method, which is able to simulate slow dynamics in atomistic general (both energy and entropy-dominated) systems. We show that a few functionals of the pair correlation function, involving two-body entropy, form a low-dimensional collective space, which is a good approximation that is able to distinguish stable and transitional conformations. A bias potential, which raises the energy in stable regions, is constructed on the fly. We examine the slowly nucleation processes of a Lennard-Jones gas and show that our new method can generate correct long time dynamics without a prior knowledge.

cond-mat.stat-mech

Quasi-Species and Aggregate Dynamics

At an early stage in pre-biotic evolution, groups of replicating molecules must coordinate their reproduction to form aggregated units of selection. Mechanisms that enable this to occur are currently not well understood. In this paper we introduce a deterministic model of primitive replicating aggregates, proto-organisms, that host populations of replicating information carrying molecules. Some of the molecules promote the reproduction of the proto-organism at the cost of their individual replication rate. A situation resembling that of group selection arises. We derive and analytically solve a partial differential equation that describes the system. We find that the relative prevalence of fast and slow replicators is determined by the relative strength of selection at the aggregate level to the selection strength at the molecular level. The analysis is concluded by a preliminary treatment of finite population size effects.

q-bio.PE

Elements of a Theory of Simulation

Unlike computation or the numerical analysis of differential equations, simulation does not have a well established conceptual and mathematical foundation. Simulation is an arguable unique union of modeling and computation. However, simulation also qualifies as a separate species of system representation with its own motivations, characteristics, and implications. This work outlines how simulation can be rooted in mathematics and shows which properties some of the elements of such a mathematical framework has. The properties of simulation are described and analyzed in terms of properties of dynamical systems. It is shown how and why a simulation produces emergent behavior and why the analysis of the dynamics of the system being simulated always is an analysis of emergent phenomena. A notion of a universal simulator and the definition of simulatability is proposed. This allows a description of conditions under which simulations can distribute update functions over system components, thereby determining simulatability. The connection between the notion of simulatability and the notion of computability is defined and the concepts are distinguished. The basis of practical detection methods for determining effectively non-simulatable systems in practice is presented. The conceptual framework is illustrated through examples from molecular self-assembly end engineering.

adap-org