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At least 253 records · Page 14Linked to original sources
PubMed2006

Application of computer-assisted design in craniofacial reconstructive surgery using a commercial image guidance system. Technical note.

The technology of digital image guidance systems has transformed many aspects of neurosurgery, including intracranial tumor surgery, functional neurosurgery, and spinal surgery. Despite the central role of imaging studies in diagnosis and treatment planning, intraoperative image guidance has so far had very limited application to the surgical correction of craniofacial deformities, particularly those associated with craniosynostosis. The authors report an example of the marriage of computer-assisted design methods to a commercially available neurosurgical image-guidance system in the treatment of a case of anterior plagiocephaly due to unilateral coronal synostosis. They discuss the steps that must yet be taken to make this technology applicable to the management of craniosynostosis in infants.

Child↗
PubMed2002

History and evolution of the pharmacophore concept in computer-aided drug design.

With computer-aided drug design established as an integral part of the lead discovery and optimization process, pharmacophores have become a focal point for conceptualizing and understanding receptor-ligand interactions. In the structure-based design process, pharmacophores can be used to align molecules based on the three-dimensional arrangement of chemical features or to develop predictive models (e.g., 3D-QSAR) that correlate with the experimental activities of a given training set. Pharmacophores can be also used as search queries for retrieving potential leads from structural databases, for designing molecules with specific desired attributes, or as fingerprints for assessing similarity and diversity of molecules. This review article presents a historical perspective on the evolution and use of the pharmacophore concept in the pharmaceutical, biotechnology, and fragrances industry with published examples of how the technology has contributed and advanced the field.

Algorithms↗
PubMed2006

Trial fitting of a removable partial denture framework made using computer-aided design and rapid prototyping techniques.

Previous studies of CAD/CAM-produced sacrificial patterns for removable partial denture frameworks have been documented but to date, no such restorations have been test-fitted to a patient. This paper provides details of the first trial fitting to a patient of an RPD framework, the sacrificial pattern of which was produced by CAD/CAM and RP technologies. A cast of the patient was scanned and the normal procedures of dental surveying and pattern build were undertaken with reference to the scanned model using computer-aided design. A sacrificial pattern of the design was produced by rapid prototyping technology. After spruing the pattern, investment-casting and finishing techniques were carried out according to conventional principles. The framework was successfully trial-fitted to the patient and clinically judged to be acceptable for the next stage of denture fabrication, that of adding acrylic bases and artificial teeth.

Computer-Aided Design↗
PubMedDate not supplied

Computer-aided design and analysis of the sitting workplace for the disabled.

This paper describes a personal microcomputer model to match the need of the ambulatory disabled to the physical workplace. It is noted that back pain resulting from working from wheelchairs is the most common complaint of many who continue or return to work. The use of computer-aided design in matching the person to his/her workstation is described.

Anthropometry↗
PubMed2001

Computer-aided design (CAD) of Mn(II) complexes: superoxide dismutase mimetics with catalytic activity exceeding the native enzyme.

New Mn(II) macrocyclic pentaamine complexes derived from the biscyclohexyl-pyridine complex, M40403 ([manganese(II)dichloro[(4R,9R,14R,19R)-3,10,13,20,26-pentaazatetracyclo[20.3.1.0.(4,9)0(14,19)]hexacosa-1(26),-22(23),24-triene]]), are described here. The complex M40403 was previously shown to be a superoxide dismutase (SOD) catalyst with rates for the catalytic dismutation of superoxide to oxygen and hydrogen peroxide at pH = 7.4 of 1.2 x 10(+7) M(-1) s(-1).(1) The use of the computer-aided design paradigm reported previously for this class of Mn(II) complexes(2,3) led to the prediction that the 2S,21S-dimethyl derivative of M40403 should possess superior catalytic SOD activity. The synthesis of this new macrocyclic Mn(II) complex, [manganese(II)dichloro[2S, 21S-dimethyl-(4R,9R,14R,19R)-3,10,13,20,26-pentaazatetracyclo[20.3.1.0.(4,9)0(14,19)]hexacosa-1(26),22(23),24-triene]], 5, was accomplished via a high yield template condensation utilizing the linear tetraamine, N,N'-Bis[(1R,2R)-[2-(amino)]cyclohexyl]-1,2-diaminoethane, 1, 2,6-diacetylpyridine, and MnCl(2) to form the macrocyclic diimine complex, 2, which then is reduced. The two other possible dimethyl diastereomers of 5 (2R,21R-dimethyl,3, and 2R,21S-dimethyl, 6) were also prepared via reduction of the diimine complex 2. Two of these complexes, 3 and 5, were characterized by X-ray structure determination confirming their absolute stereochemistry as 2R,21R-dimethyl and 2S,21S-dimethyl, respectively. The results of the MM calculations which predict that the 2S,21S-dimethyl complex, 5, should be a high activity catalyst and that the 2R,21R-dimethyl complex, 3, should have little or no catalytic activity are presented. The catalytic SOD rates for these complexes are reported for each of these complexes and a correlation with the modeling predictions is established showing that 2R,21R-complex, 3, has no measurable catalytic rate, while the 2R,21S complex, 6, is identical to M40403, and the 2S,21S- complex, 5, possesses a very fast rate at pH = 7.4 of 1.6 x 10(+9) M(-1) s(-1) exceeding that of the native mitochondrial MnSOD enzymes.

Catalysis↗
PubMed2004

Design, synthesis, computational and biological evaluation of new anxiolytics.

New anxiolytics have been discovered by prediction of biological activity with computer programs pass and derek for a heterogeneous set of 5494 highly chemically diverse heterocyclic compounds (thiazoles, pyrazoles, isatins, a-fused imidazoles and others). The majority of tested compounds exhibit the predicted anxiolytic effect. The most potent activity was found in 2-(4-nitrophenyl)-3-(4-phenylpiperazinomethyl)imidazo[1,2-a]pyridine 8, 1-[(4-bromophenyl)-2-oxoethyl]-3-(1,3-dioxolano)-2-indolinone 3, 5-hydroxy-3-methoxycarbonyl-1-phenylpyrazole 5 and 2-(4-fluorophenyl)-3-(4-methylpiperazinomethyl)imidazo[1,2-a]pyridine 7. The application of the computer-assisted approach significantly reduced the number of synthesized and tested compounds and increased the chance of finding new chemical entities (NCEs).

Animals↗
PubMed1983

Computer-assisted design of pivoting disc prosthetic mitral valves.

This paper describes the use of the new technique of computer testing to study the simulated performance of flat and curved pivoting disc prosthetic mitral valves. The design parameters considered are the radius of curvature of the occluder and the position of the pivot point. The performance criteria are the net stroke volume, the mean forward pressure difference, and the peak anterior velocity. The last of these criteria may be important in the prevention of small-orifice valve thrombosis. The best overall valve in the study has a radius of curvature equal to 1.5 times the diameter of the occluder and a pivot point located 0.39 mitral-ring diameters from the anterior border of the mitral anulus. The maximum angle of opening of this optimal valve is limited to about 70 degrees by fluid-mechanical forces. Nevertheless, the inclusion of a redundant stop in the mechanical design of the valve is indicated, since the computer experiments also reveal excessive opening and failure to close in valves with nearby parameter values. These studies illustrate the usefulness of computer testing in prosthetic valve design.

Animals↗
PubMed2005

Bone tissue engineering using polycaprolactone scaffolds fabricated via selective laser sintering.

Polycaprolactone (PCL) is a bioresorbable polymer with potential applications for bone and cartilage repair. In this work, porous PCL scaffolds were computationally designed and then fabricated via selective laser sintering (SLS), a rapid prototyping technique. The microstructure and mechanical properties of the fabricated scaffolds were assessed and compared to the designed porous architectures and computationally predicted properties. Scaffolds were then seeded with bone morphogenetic protein-7 (BMP-7) transduced fibroblasts and implanted subcutaneously to evaluate biological properties and to demonstrate tissue in-growth. The work done illustrates the ability to design and fabricate PCL scaffolds with porous architecture that have sufficient mechanical properties for bone tissue engineering applications using SLS. Compressive modulus and yield strength values ranged from 52 to 67 MPa and 2.0 to 3.2 Mpa, respectively, lying within the lower range of properties reported for human trabecular bone. Finite element analysis (FEA) results showed that mechanical properties of scaffold designs and of fabricated scaffolds can be computationally predicted. Histological evaluation and micro-computed tomography (microCT) analysis of implanted scaffolds showed that bone can be generated in vivo. Finally, to demonstrate the clinical application of this technology, we designed and fabricated a prototype mandibular condyle scaffold based on an actual pig condyle. The integration of scaffold computational design and free-form fabrication techniques presented here could prove highly useful for the construction of scaffolds that have anatomy specific exterior architecture derived from patient CT or MRI data and an interior porous architecture derived from computational design optimization.

Animals↗
PubMed2002

Computer-aided design of a PDZ domain to recognize new target sequences.

PDZ domains are small globular domains that recognize the last 4-7 amino acids at the C-terminus of target proteins. The specificity of the PDZ-ligand recognition is due to side chain-side chain interactions, as well as the positioning of an alpha-helix involved in ligand binding. We have used computer-aided protein design to produce mutant versions of a Class I PDZ domain that bind to novel Class I and Class II target sequences both in vitro and in vivo, thus providing an alternative to primary antibodies in western blotting, affinity chromatography and pull-down experiments. Our results suggest that by combining different backbone templates with computer-aided protein design, PDZ domains could be engineered to specifically recognize a large number of proteins.

Algorithms↗
PubMedDate not supplied

Symplectic molecular dynamics simulations on specially designed parallel computers.

We have developed a computer program for molecular dynamics (MD) simulation that implements the Split Integration Symplectic Method (SISM) and is designed to run on specialized parallel computers. The MD integration is performed by the SISM, which analytically treats high-frequency vibrational motion and thus enables the use of longer simulation time steps. The low-frequency motion is treated numerically on specially designed parallel computers, which decreases the computational time of each simulation time step. The combination of these approaches means that less time is required and fewer steps are needed and so enables fast MD simulations. We study the computational performance of MD simulation of molecular systems on specialized computers and provide a comparison to standard personal computers. The combination of the SISM with two specialized parallel computers is an effective way to increase the speed of MD simulations up to 16-fold over a single PC processor.

Algorithms↗
PubMed1985

Computer aided design of prosthetic sockets for below-knee amputees.

A computer-aided sculpting system for use in prosthetics is described. The prosthetist's sculpting tools now consist of a computer, a graphics terminal, a mouse and an on-screen moveable cursor. Accompanied by the system software, these tools allow systematic modification of a primitive socket using techniques analogous to those used by a prosthetist working with rasps and plaster.

Amputation Stumps↗
PubMed2000

Cardioplegia heat exchanger design modelling using computational fluid dynamics.

A new cardioplegia heat exchanger has been developed by Sorin Biomedica. A three-dimensional computer-aided design (CAD) model was optimized using computational fluid dynamics (CFD) modelling. CFD optimization techniques have commonly been applied to velocity flow field analysis, but CFD analysis was also used in this study to predict the heat exchange performance of the design before prototype fabrication. The iterative results of the optimization and the actual heat exchange performance of the final configuration are presented in this paper. Based on the behaviour of this model, both the water and blood fluid flow paths of the heat exchanger were optimized. The simulation predicted superior heat exchange performance using an optimal amount of energy exchange surface area, reducing the total contact surface area, the device priming volume and the material costs. Experimental results confirm the empirical results predicted by the CFD analysis.

Computer Simulation↗
PubMed1997

Exploring clinical study design by computer simulation based on pharmacokinetic/pharmacodynamic modelling.

Computer simulations have been successfully applied in various industries (e.g. automobile, aerospace) to make product development more efficient. Just recently, it was suggested to use simulations in support of clinical drug development for predicting clinical outcomes of planned trials. The methodological basis for this approach is provided by pharmacokinetic and pharmacodynamic mathematical models together with Monte Carlo techniques. In the present paper, the basic notions of clinical trial simulation are introduced and illustrated with the example of an oral anticancer drug. It is shown that computer simulation helps to evaluate consequences of design features on safety and efficacy assessment of the drug which are not easily obtained otherwise. An overview of existing simulation resources with respect to training and software is provided.

Administration, Oral↗
PubMed1998

Determinations of strength of synthetic hydroxyapatite ceramic implants.

To study the physical strengths of various types of synthetic high porosity hydroxyapatite plates, we constructed samples of a fixed shape, 8 X 25 mm in size, with varying degrees of thickness (3 to 10 mm) and porosity (40, 50, and 60 percent), as well as samples with varying degrees of curvature and samples constructed with computer-aided design-computer-aided manufacturing (CAD-CAM) technology based on a real-size model made with laser lithography from computed tomography data. The strength of the samples was studied with the three-point bending test and crush tests. Studies showed that strength decreases with increasing porosity and increases with increasing thickness. In addition, results of testing plates of varying shapes and degrees of curvature revealed that the effects of these variations were small and that when the width and thickness were held constant, changing the curvature of the entire unit (from a height of 20 to 30 mm) or altering both sides had no remarkable effect on strength. On the other hand, strength testing of plates of various shapes and thicknesses constructed from clinical computed tomography data revealed that minimum optimization of the parameters was achieved when plates had a porosity of about 40 percent and a thickness of about 8 mm.

Biomechanical Phenomena↗
PubMed2004

Neural network classification of autoregressive features from electroencephalogram signals for brain-computer interface design.

In this paper, we have designed a two-state brain-computer interface (BCI) using neural network (NN) classification of autoregressive (AR) features from electroencephalogram (EEG) signals extracted during mental tasks. The main purpose of the study is to use Keirn and Aunon's data to investigate the performance of different mental task combinations and different AR features for BCI design for individual subjects. In the experimental study, EEG signals from five mental tasks were recorded from four subjects. Different combinations of two mental tasks were studied for each subject. Six different feature extraction methods were used to extract the features from the EEG signals: AR coefficients computed with Burg's algorithm, AR coefficients computed with a least-squares (LS) algorithm and adaptive autoregressive (AAR) coefficients computed with a least-mean-square (LMS) algorithm. All the methods used order six applied to 125 data points and these three methods were repeated with the same data but with segmentation into five segments in increments of 25 data points. The multilayer perceptron NN trained by the back-propagation algorithm (MLP-BP) and linear discriminant analysis (LDA) were used to classify the computed features into different categories that represent the mental tasks. We compared the classification performances among the six different feature extraction methods. The results showed that sixth-order AR coefficients with the LS algorithm without segmentation gave the best performance (93.10%) using MLP-BP and (97.00%) using LDA. The results also showed that the segmentation and AAR methods are not suitable for this set of EEG signals. We conclude that, for different subjects, the best mental task combinations are different and proper selection of mental tasks and feature extraction methods are essential for the BCI design.

Algorithms↗
PubMed1996

Task analysis for computer-aided design (CAD) at a keystroke level.

The purpose of this research was to develop a new model to describe and predict a computerized task. AutoCAD was utilized as the experimental tool to collect operating procedure and time data at a keystroke level for a computer aided design (CAD) task. Six undergraduate students participated in the experiment. They were required to complete one simple and one complex engineering drawing. A model which characterized the task performance by software commands and predicted task execution time using keystroke-level model operators was proposed and applied to the analysis of the dialogue data. This task parameter model adopted software commands, e.g. LINE, OFFSET in AutoCAD, to describe the function of a task unit and used up to five parameters to indicate the number of keystrokes, chosen function for a command and ways of starting and ending a command. Each task unit in the task parameter model can be replaced by a number of primitive operators as in the keystroke level model to predict the task execution time. The observed task execution times of all task units were found to be highly correlated with the task execution times predicted by the keystroke level model. Therefore, the task parameter model was proved to be a usable analytical tool for evaluating the human-computer interface (HCI).

Journal Article↗
PubMed1995

CADMIO: computer aided design for medical information objects.

The growth of the computational capability and the tools of graphic software is nowadays available in an integrated manner into the development environments, thus permitting the realization of tool kits capable of handling information that is complex and of different kinds such as the typical medical information. This has given a great impulse to the creation of electronic medical folders joining together with new and stimulating functionality with respect to the usual paper document [1]. In the present work, we propose a tool capable of defining a multimedia electronic medical folder and representing its architecture through a layout that is formed on the basis of the particular data types to be handled. This tool is capable of providing an integrated view of data that, even though they are close in cognitive sense, are often stored and represented apart in the practice. Different approaches to the browsing feature are giving within the system, thus the user can personalize the way of viewing the information stored into the folder or can let the system guide the browsing.

Computer Graphics↗
PubMedDate not supplied

Fabrication of titanium implant-retained restorations with nontraditional machining techniques.

Traditional laboratory techniques are being supplemented by modern precision technologies to solve complex restorative problems. Electrical discharge machining combined with laser scanning and computer aided design-computer aided manufacturing can create very precise restorations without the lost wax method. A laser scanner is used to create a three-dimensional polyline data model that can then be converted into a stereolithography file format for output to a stereolithography apparatus or other rapid prototyping device. A stereolithography-generated model is used to create an electric discharge machining electrode via copper electroforming. This electrode is used to machine dental restorations from an ingot of titanium, bypassing the conventional lost wax casting process. Retaining screw access holes are machined using conventional drilling procedures, but could be accomplished with electric discharge machining if desired. Other rapid prototyping technologies are briefly discussed.

Computer-Aided Design↗