Computer simulation of human iodothyronine deiodinase single-chain antibody

Iodothyronine plays a major role in growth, basic metabolism and organ formation. It has an extremely limited source in the body. In this thesis, we designed iodothyronine(T4) as hapten. Then a single chain antibody displayed on phange was obtained from a human phage displaying a single chain antibody library. The specific genes of E3 was subcloned in P-5E vector. According to its amino acid sequences, we simulate its three dimention structure by computer. It has never been reported in PDB.

Effective descriptions of molecular structures and the quantitative structure - Activity relationship studies

In this research. we found CoMFA alone could not obtain sufficiently a strong equation to allow confident prediction for aminobenzenes. When some other parameter. such as heat of molecular formation of the compounds, was introduced into the CoMFA model, the results Were improved greatly. It gives us a hint that a better description for molecular structures will yield a better prediction model, and this hint challenged us to look for another method-the projection areas of molecules in 3D space for 3D-QSAR. It is surprising that much better results than that obtained by using CoMFA Were achieved. Besides the CoMFA analysis. multiregression analysis and neural network methods for building the models were used in this paper.

Computer perception of topological symmetry by all-paths algorithm

During the development of our ESESOC system (Expert System for the Elucidation of the Structures of Organic Compounds), computer perception of topological symmetry is essential in searching for the canonical description of a molecular structure, removing the irredundant connections in the structure generation process, and specifying the number of peaks in C-13- and H-1-NMR spectra in the structure evaluation process. In the present paper, a new path identifier is introduced and an algorithm for detection of topological symmetry from a connection table is developed by the all-paths method. (C) 1999 Elsevier Science B.V. All rights reserved.

STUDY ON STRUCTURE-ACTIVITY-RELATIONSHIPS OF ORGANIC-COMPOUNDS - 3 NEW TOPOLOGICAL INDEXES AND THEIR APPLICATIONS

In this paper, three new topological indices, A(x1), A(x2), and A(x3), have been developed for use in multivariate analysis in structure-property relationship (SPR) and structure-activity relationship (SAR) studies. Good results have been obtained by using them to predict the physical and chemical properties and biological activities of some organic compounds.

The Perceptual Buildup of Three-Dimensional Structure from Motion

We present psychophysical experiments that measure the accuracy of perceived 3D structure derived from relative image motion. The experiments are motivated by Ullman's incremental rigidity scheme, which builds up 3D structure incrementally over an extended time. Our main conclusions are: first, the human system derives an accurate model of the relative depths of moving points, even in the presence of noise; second, the accuracy of 3D structure improves with time, eventually reaching a plateau; and third, the 3D structure currently perceived depends on previous 3D models. Through computer simulations, we relate the psychophysical observations to the behavior of Ullman's model.

Recovering Three-Dimensional Structure from Motion with Surface Reconstruction

We address the computational role that the construction of a complete surface representation may play in the recovery of 3--D structure from motion. We present a model that combines a feature--based structure--from- -motion algorithm with smooth surface interpolation. This model can represent multiple surfaces in a given viewing direction, incorporates surface constraints from object boundaries, and groups image features using their 2--D image motion. Computer simulations relate the model's behavior to perceptual observations. In a companion paper, we discuss further perceptual experiments regarding the role of surface reconstruction in the human recovery of 3--D structure from motion.

Computational Structure of GPSG Models: Revised Generalized Phrase Structure Grammar

The primary goal of this report is to demonstrate how considerations from computational complexity theory can inform grammatical theorizing. To this end, generalized phrase structure grammar (GPSG) linguistic theory is revised so that its power more closely matches the limited ability of an ideal speaker--hearer: GPSG Recognition is EXP-POLY time hard, while Revised GPSG Recognition is NP-complete. A second goal is to provide a theoretical framework within which to better understand the wide range of existing GPSG models, embodied in formal definitions as well as in implemented computer programs. A grammar for English and an informal explanation of the GPSG/RGPSG syntactic features are included in appendices.

Computer System for Visual Recognition Using Active Knowledge

A system for visual recognition is described, with implications for the general problem of representation of knowledge to assist control. The immediate objective is a computer system that will recognize objects in a visual scene, specifically hammers. The computer receives an array of light intensities from a device like a television camera. It is to locate and identify the hammer if one is present. The computer must produce from the numerical "sensory data" a symbolic description that constitutes its perception of the scene. Of primary concern is the control of the recognition process. Control decisions should be guided by the partial results obtained on the scene. If a hammer handle is observed this should suggest that the handle is part of a hammer and advise where to look for the hammer head. The particular knowledge that a handle has been found combines with general knowledge about hammers to influence the recognition process. This use of knowledge to direct control is denoted here by the term "active knowledge". A descriptive formalism is presented for visual knowledge which identifies the relationships relevant to the active use of the knowledge. A control structure is provided which can apply knowledge organized in this fashion actively to the processing of a given scene.

SIR: A Computer Program for Semantic Information Retrieval

SIR is a computer system, programmed in the LISP language, which accepts information and answers questions expressed in a restricted form of English. This system demonstrates what can reasonably be called an ability to "understand" semantic information. SIR's semantic and deductive ability is based on the construction of an internal model, which uses word associations and property lists, for the relational information normally conveyed in conversational statements. A format-matching procedure extracts semantic content from English sentences. If an input sentence is declarative, the system adds appropriate information to the model. If an input sentence is a question, the system searches the model until it either finds the answer or determines why it cannot find the answer. In all cases SIR reports its conclusions. The system has some capacity to recognize exceptions to general rules, resolve certain semantic ambiguities, and modify its model structure in order to save computer memory space. Judging from its conversational ability, SIR, is a first step toward intelligent man-machine communication. The author proposes a next step by describing how to construct a more general system which is less complex and yet more powerful than SIR. This proposed system contains a generalized version of the SIR model, a formal logical system called SIR1, and a computer program for testing the truth of SIR1 statements with respect to the generalized model by using partial proof procedures in the predicate calculus. The thesis also describes the formal properties of SIR1 and how they relate to the logical structure of SIR.

Flexibility and Efficiency in a Computer Program for Designing Circuits

This report is concerned with the problem of achieving flexibility (additivity, modularity) and efficiency (performance, expertise) simultaneously in one AI program. It deals with the domain of elementary electronic circuit design. The proposed solution is to provide a deduction-driven problem solver with built-in-control-structure concepts. This problem solver and its knowledge base in the applicaitn areas of design and electronics are descrbed. The prgram embodying it is being used to explore the solutionof some modest problems in circuit design. It is concluded that shallow reasoning about problem-solver plans is necessary for flexibility, and can be implemented with reasonable efficiency.

The structure of nano sized poorly-crystalline iron oxy-hydroxides

In this thesis the structures of three nano sized poorly-crystalline iron oxy-hydroxides, feroxyhyte, ferrihydrite and schwertmannite, are studied and analyzed with the aim of clarifying some dubious structural features. The widely used Rietveld re�nement and EXAFS analysis are employed in order to address the consistency of the structural models proposed for these materials, one of which, feroxyhyte, is suggested in this thesis. Furthermore, a new computer program exploiting the Reverse Monte Carlo algorithm and the Debye Scattering Equation is presented and used in order to analyze the elusive structures of these iron oxy-hydroxides.

Application of Inductive Logic Programming to Structure-Based Drug Design

Enot, D. and King, R. D. (2003) Application of Inductive Logic Programming to Structure-Based Drug Design. 7th European Conference on Principles and Practice of Knowledge Discovery in Databases (PKDD '03). Springer LNAI 2838 p156-167

Structure based drug design with inductive logic programming

David P. Enot and Ross D. King (2003). Structure based drug design with inductive logic programming. The ACS National Meeting Spring 2003, New Orleans

Structure Sharing and Parallelization in a GB Parser

By utilizing structure sharing among its parse trees, a GB parser can increase its efficiency dramatically. Using a GB parser which has as its phrase structure recovery component an implementation of Tomita's algorithm (as described in [Tom86]), we investigate how a GB parser can preserve the structure sharing output by Tomita's algorithm. In this report, we discuss the implications of using Tomita's algorithm in GB parsing, and we give some details of the structuresharing parser currently under construction. We also discuss a method of parallelizing a GB parser, and relate it to the existing literature on parallel GB parsing. Our approach to preserving sharing within a shared-packed forest is applicable not only to GB parsing, but anytime we want to preserve structure sharing in a parse forest in the presence of features.

Visible Volume: a Robust Measure for Protein Structure Characterization

We propose a new characterization of protein structure based on the natural tetrahedral geometry of the β carbon and a new geometric measure of structural similarity, called visible volume. In our model, the side-chains are replaced by an ideal tetrahedron, the orientation of which is fixed with respect to the backbone and corresponds to the preferred rotamer directions. Visible volume is a measure of the non-occluded empty space surrounding each residue position after the side-chains have been removed. It is a robust, parameter-free, locally-computed quantity that accounts for many of the spatial constraints that are of relevance to the corresponding position in the native structure. When computing visible volume, we ignore the nature of both the residue observed at each site and the ones surrounding it. We focus instead on the space that, together, these residues could occupy. By doing so, we are able to quantify a new kind of invariance beyond the apparent variations in protein families, namely, the conservation of the physical space available at structurally equivalent positions for side-chain packing. Corresponding positions in native structures are likely to be of interest in protein structure prediction, protein design, and homology modeling. Visible volume is related to the degree of exposure of a residue position and to the actual rotamers in native proteins. In this article, we discuss the properties of this new measure, namely, its robustness with respect to both crystallographic uncertainties and naturally occurring variations in atomic coordinates, and the remarkable fact that it is essentially independent of the choice of the parameters used in calculating it. We also show how visible volume can be used to align protein structures, to identify structurally equivalent positions that are conserved in a family of proteins, and to single out positions in a protein that are likely to be of biological interest. These properties qualify visible volume as a powerful tool in a variety of applications, from the detailed analysis of protein structure to homology modeling, protein structural alignment, and the definition of better scoring functions for threading purposes.