Multivalent Random Walkers:A computational model of superdiffusive transport at the nanoscale

We present a stochastic model and numerical simulation framework for a synthetic nanoscale walker that can be used to transport materials and information at superdiffusive rates in artificial molecular systems. Our \emph{multivalent random walker} model describes the motion of a walker with a rigid, inert body and flexible, enzymatic legs. A leg can bind to and irreversibly modify surface-bound chemical substrate sites arranged as nanoscale tracks. As the legs attach to, modify, and detach from the sites, the walker moves along these tracks. Walkers are symmetrical and the tracks they walk on are unoriented, yet we show that under appropriate kinetic constraints the walkers can transform the chemical free energy in the surface sites into directional motion, and can do ordered work against an external load force. This shows that multivalent random walkers are a new type of molecular motor, useful for directional transport in nanoscale systems. We model the motion of multivalent random walkers as a continuous-time discrete-state Markov process. States in the process correspond to the chemical state of the legs and surface sites, and transitions represent discrete chemical changes of legs binding to, unbinding from, and modifying the surface sites. The Markov property holds because we let the mechanical motion of the body and unattached legs come to equilibrium in between successive chemical steps, thus the transitions depend only on the current chemical state of the surface sites and attached legs. This coarse-grained model of walker motion allows us to use both equilibrium and non-equilibrium Markov chain Monte Carlo simulation techniques. The Metropolis-Hastings algorithm approximates the motion of a walker\u27s body and legs at a mechanical equilibrium, while the kinetic Monte Carlo algorithm simulates the transient chemical dynamics of the walker stepping across the surface sites. Using these numerical techniques, we find that MVRWs move superdiffusively in the direction of unmodified substrate sites when there is a residence time bias between modified and unmodified sites. This superdiffusive motion persists when opposed by external load forces, showing that multivalent random walkers are \emph{molecular motors} that can transform chemical free energy into ordered mechanical work. To produce these results we devised a distributed object-oriented framework for parallel simulation and analysis of the MVRW model. We use an object-relational mapping to persistently maintain all simulation-related objects as tuples in a relational database. We present a new object-relational mapping technique called the \emph{natural entity framework} which disambiguates the semantics of object identity and uniqueness in the relational and object-oriented programming models. Using the natural entity framework we are able to guarantee the uniqueness of mappings between data stored as objects in the relational database and external data stored in non-transactionally-secured HDF5 data files

A formal theory of conceptual modeling universals

Conceptual Modeling is a discipline of great relevance to several areas in Computer Science. In a series of papers [1,2,3] we have been using the General Ontological Language (GOL) and its underlying upper level ontology, proposed in [4,5], to evaluate the ontological correctness of conceptual models and to develop guidelines for how the constructs of a modeling language (UML) should be used in conceptual modeling. In this paper, we focus on the modeling metaconcepts of classifiers and objects from an ontological point of view. We use a philosophically and psychologically well-founded theory of universals to propose a UML profile for Ontology Representation and Conceptual Modeling. The formal semantics of the proposed modeling elements is presented in a language of modal logics with quantification restricted to Sortal universals

PG-Keys: Keys for Property Graphs

International audienceWe report on a community effort between industry and academia to shape the future of property graph constraints. The standardization for a property graph query language is currently underway through the ISO Graph Query Language (GQL) project. Our position is that this project should pay close attention to schemas and constraints, and should focus next on key constraints. The main purposes of keys are enforcing data integrity and allowing the referencing and identifying of objects. Motivated by use cases from our industry partners, we argue that key constraints should be able to have different modes, which are combinations of basic restriction that require the key to be exclusive, mandatory, and singleton. Moreover, keys should be applicable to nodes, edges, and properties since these all can represent valid real-life entities. Our result is PG-Keys, a flexible and powerful framework for defining key constraints, which fulfills the above goals. PG-Keys is a design by the Linked Data Benchmark Council's Property Graph Schema Working Group, consisting of members from industry, academia, and ISO GQL standards group, intending to bring the best of all worlds to property graph practitioners. PG-Keys aims to guide the evolution of the standardization efforts towards making systems more useful, powerful, and expressive. CCS CONCEPTS • Information systems → Integrity checking; • Theory of computation → Data modeling; Database constraints theory

Database queries and constraints via lifting problems

Previous work has demonstrated that categories are useful and expressive models for databases. In the present paper we build on that model, showing that certain queries and constraints correspond to lifting problems, as found in modern approaches to algebraic topology. In our formulation, each so-called SPARQL graph pattern query corresponds to a category-theoretic lifting problem, whereby the set of solutions to the query is precisely the set of lifts. We interpret constraints within the same formalism and then investigate some basic properties of queries and constraints. In particular, to any database $\pi$ we can associate a certain derived database \Qry(\pi) of queries on $\pi$. As an application, we explain how giving users access to certain parts of \Qry(\pi), rather than direct access to $\pi$, improves ones ability to manage the impact of schema evolution

Using formal metamodels to check consistency of functional views in information systems specification

UML notations require adaptation for applications such as Information Systems (IS). Thus we have defined IS-UML. The purpose of this article is twofold. First, we propose an extension to this language to deal with functional aspects of IS. We use two views to specify IS transactions: the first one is defined as a combination of behavioural UML diagrams (collaboration and state diagrams), and the second one is based on the definition of specific classes of an extended class diagram. The final objective of the article is to consider consistency issues between the various diagrams of an IS-UML specification. In common with other UML languages, we use a metamodel to define IS-UML. We use class diagrams to summarize the metamodel structure and a formal language, B, for the full metamodel. This allows us to formally express consistency checks and mapping rules between specific metamodel concepts. (C) 2007 Elsevier B.V. All rights reserved

Conceptual Modelling and The Quality of Ontologies: Endurantism Vs. Perdurantism

Ontologies are key enablers for sharing precise and machine-understandable semantics among different applications and parties. Yet, for ontologies to meet these expectations, their quality must be of a good standard. The quality of an ontology is strongly based on the design method employed. This paper addresses the design problems related to the modelling of ontologies, with specific concentration on the issues related to the quality of the conceptualisations produced. The paper aims to demonstrate the impact of the modelling paradigm adopted on the quality of ontological models and, consequently, the potential impact that such a decision can have in relation to the development of software applications. To this aim, an ontology that is conceptualised based on the Object-Role Modelling (ORM) approach (a representative of endurantism) is re-engineered into a one modelled on the basis of the Object Paradigm (OP) (a representative of perdurantism). Next, the two ontologies are analytically compared using the specified criteria. The conducted comparison highlights that using the OP for ontology conceptualisation can provide more expressive, reusable, objective and temporal ontologies than those conceptualised on the basis of the ORM approach