Observed and predicted hydrogen bond motifs in crystal structures of hydantoins, dihydrouracils and uracils

A survey of crystal structures containing hydantoin, dihydrouracil and uracil derivatives in the Cambridge Structural Database revealed four main types of hydrogen bond motifs when derivatives with extra substituents able to interfere with the main motif are excluded. All these molecules contain two hydrogen bond donors and two hydrogen bond acceptors in the sequence of NH, C = O, NH, and C=O groups within a 5-membered ring (hydantoin) and two 6-membered rings (dihydrouracil and uracil). In all cases, both ring NH groups act as donors in the main hydrogen bond motif but there is an excess of hydrogen bond acceptors (two C=O able to accept twice each) and so two possibilities are found: (i) each carbonyl O atom may accept one hydrogen bond or (ii) one carbonyl O atom may accept two hydrogen bonds while the other does not participate in the hydrogen bonding. We observed different preferences in the type and symmetry of the motifs adopted by the different derivatives, and a good agreement is found between motifs observed experimentally and those predicted using computational methods. We identified certain molecular factors such as chirality, substituent size and the possibility of C-H⋯O interactions as important factors influencing the motif observation. © 2012 The Royal Society of Chemistry and the Centre National de la Recherche Scientifique.

Multiple-Valued Structures of Intellectual Systems

The basic construction concepts of many-valued intellectual systems, which are adequate to primal problems of person activity and using hybrid tools with many-valued intellectual systems being two-place, but simulating neuron processes of space toting which are different on a level of actions, inertial and threshold of properties of neuron diaphragms, and also frequency modification of the following transmitted messages are created. All enumerated properties and functions in point of fact are essential not only are discrete on time, but also many-valued.

Structuring of Ranked Models

Prognostic procedures can be based on ranked linear models. Ranked regression type models are designed on the basis of feature vectors combined with set of relations defined on selected pairs of these vectors. Feature vectors are composed of numerical results of measurements on particular objects or events. Ranked relations defined on selected pairs of feature vectors represent additional knowledge and can reflect experts' opinion about considered objects. Ranked models have the form of linear transformations of feature vectors on a line which preserve a given set of relations in the best manner possible. Ranked models can be designed through the minimization of a special type of convex and piecewise linear (CPL) criterion functions. Some sets of ranked relations cannot be well represented by one ranked model. Decomposition of global model into a family of local ranked models could improve representation. A procedures of ranked models decomposition is described in this paper.

Comparative Analysis of Viscoelastic Models Involving Fractional Derivatives of Different Orders

Mathematics Subject Classification: 74D05, 26A33

An examination of NPD models in the context of business models

Most prior new product diffusion (NPD) models do not specifically consider the role of the business model in the process. However, the context of NPD in today's market has been changed dramatically by the introduction of new business models. Through reinterpretation and extension, this paper empirically examines the feasibility of applying Bass-type NPD models to products that are commercialized by different business models. More specifically, the results and analysis of this study consider the subscription business model for service products, the freemium business model for digital products, and a pre-paid and post-paid business model that is widely used by mobile network providers. The paper offers new insights derived from implementing the models in real-life cases. It also highlights three themes for future research.

Development and Implementation of NURBS Models of Quadratic Curves and Surfaces

This article goes into the development of NURBS models of quadratic curves and surfaces. Curves and surfaces which could be represented by one general equation (one for the curves and one for the surfaces) are addressed. The research examines the curves: ellipse, parabola and hyperbola, the surfaces: ellipsoid, paraboloid, hyperboloid, double hyperboloid, hyperbolic paraboloid and cone, and the cylinders: elliptic, parabolic and hyperbolic. Many real objects which have to be modeled in 3D applications possess specific features. Because of this these geometric objects have been chosen. Using the NURBS models presented here, specialized software modules (plug-ins) have been developed for a 3D graphic system. An analysis of their implementation and the primitives they create has been performed.

Application of MARS for the Construction of Nonparametric Models

2000 Mathematics Subject Classification: 62G08, 62P30.

On the Algebraic Properties of Convex Bodies

AMS subject classification: 52A01, 13C99.

Closed Form Solutions of Integrable Nonlinear Evolution Equations

2010 Mathematics Subject Classification: 35Q55.

A Characterization Theorem for the K-functional Associated with the Algebraic Version of Trigonometric Jackson Integrals

2000 Mathematics Subject Classification: 41A25, 41A36.

Development of prediction models for freeway incident durations using data mining techniques

The nation's freeway systems are becoming increasingly congested. A major contribution to traffic congestion on freeways is due to traffic incidents. Traffic incidents are non-recurring events such as accidents or stranded vehicles that cause a temporary roadway capacity reduction, and they can account for as much as 60 percent of all traffic congestion on freeways. One major freeway incident management strategy involves diverting traffic to avoid incident locations by relaying timely information through Intelligent Transportation Systems (ITS) devices such as dynamic message signs or real-time traveler information systems. The decision to divert traffic depends foremost on the expected duration of an incident, which is difficult to predict. In addition, the duration of an incident is affected by many contributing factors. Determining and understanding these factors can help the process of identifying and developing better strategies to reduce incident durations and alleviate traffic congestion. A number of research studies have attempted to develop models to predict incident durations, yet with limited success. ^ This dissertation research attempts to improve on this previous effort by applying data mining techniques to a comprehensive incident database maintained by the District 4 ITS Office of the Florida Department of Transportation (FDOT). Two categories of incident duration prediction models were developed: "offline" models designed for use in the performance evaluation of incident management programs, and "online" models for real-time prediction of incident duration to aid in the decision making of traffic diversion in the event of an ongoing incident. Multiple data mining analysis techniques were applied and evaluated in the research. The multiple linear regression analysis and decision tree based method were applied to develop the offline models, and the rule-based method and a tree algorithm called M5P were used to develop the online models. ^ The results show that the models in general can achieve high prediction accuracy within acceptable time intervals of the actual durations. The research also identifies some new contributing factors that have not been examined in past studies. As part of the research effort, software code was developed to implement the models in the existing software system of District 4 FDOT for actual applications. ^

Algebraic theory of minimal nondeterministic finite automata with applications

Since the 1950s, the theory of deterministic and nondeterministic finite automata (DFAs and NFAs, respectively) has been a cornerstone of theoretical computer science. In this dissertation, our main object of study is minimal NFAs. In contrast with minimal DFAs, minimal NFAs are computationally challenging: first, there can be more than one minimal NFA recognizing a given language; second, the problem of converting an NFA to a minimal equivalent NFA is NP-hard, even for NFAs over a unary alphabet. Our study is based on the development of two main theories, inductive bases and partials, which in combination form the foundation for an incremental algorithm, ibas, to find minimal NFAs. An inductive basis is a collection of languages with the property that it can generate (through union) each of the left quotients of its elements. We prove a fundamental characterization theorem which says that a language can be recognized by an n-state NFA if and only if it can be generated by an n-element inductive basis. A partial is an incompletely-specified language. We say that an NFA recognizes a partial if its language extends the partial, meaning that the NFA’s behavior is unconstrained on unspecified strings; it follows that a minimal NFA for a partial is also minimal for its language. We therefore direct our attention to minimal NFAs recognizing a given partial. Combining inductive bases and partials, we generalize our characterization theorem, showing that a partial can be recognized by an n-state NFA if and only if it can be generated by an n-element partial inductive basis. We apply our theory to develop and implement ibas, an incremental algorithm that finds minimal partial inductive bases generating a given partial. In the case of unary languages, ibas can often find minimal NFAs of up to 10 states in about an hour of computing time; with brute-force search this would require many trillions of years.

Algebraic Theory of Minimal Nondeterministic Finite Automata with Applications

Since the 1950s, the theory of deterministic and nondeterministic finite automata (DFAs and NFAs, respectively) has been a cornerstone of theoretical computer science. In this dissertation, our main object of study is minimal NFAs. In contrast with minimal DFAs, minimal NFAs are computationally challenging: first, there can be more than one minimal NFA recognizing a given language; second, the problem of converting an NFA to a minimal equivalent NFA is NP-hard, even for NFAs over a unary alphabet. Our study is based on the development of two main theories, inductive bases and partials, which in combination form the foundation for an incremental algorithm, ibas, to find minimal NFAs. An inductive basis is a collection of languages with the property that it can generate (through union) each of the left quotients of its elements. We prove a fundamental characterization theorem which says that a language can be recognized by an n-state NFA if and only if it can be generated by an n-element inductive basis. A partial is an incompletely-specified language. We say that an NFA recognizes a partial if its language extends the partial, meaning that the NFA's behavior is unconstrained on unspecified strings; it follows that a minimal NFA for a partial is also minimal for its language. We therefore direct our attention to minimal NFAs recognizing a given partial. Combining inductive bases and partials, we generalize our characterization theorem, showing that a partial can be recognized by an n-state NFA if and only if it can be generated by an n-element partial inductive basis. We apply our theory to develop and implement ibas, an incremental algorithm that finds minimal partial inductive bases generating a given partial. In the case of unary languages, ibas can often find minimal NFAs of up to 10 states in about an hour of computing time; with brute-force search this would require many trillions of years.

Weak interactions in the crystal structures of two indole derivatives

Acknowledgements We thank the EPSRC National Crystallography Service (University of Southampton) for the data collections and the EPSRC National Mass Spectrometry Service (University of Swansea) for the HRMS data.

Crystal structures of two one-dimensional coordination polymers constructed from Mn2+ ions, chelating anions and flexible bipyridyl bridging ligands

Peer reviewed