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At least 199 records · Page 11Linked to original sources
PubMed1996

Computational study of packing a collagen-like molecule: quasi-hexagonal vs "Smith" collagen microfibril model.

The lateral packing of a collagen-like molecule, CH3CO-(Gly-L-Pro-L-Pro)4-NHCH3, has been examined by energy minimization with the ECEPP/3 force field. Two current packing models, the Smith collagen microfibril twisted equilateral pentagonal model and the quasi-hexagonal packing model, have been extensively investigated. In treating the Smith microfibril model, energy minimization was carried out on various conformations including those with the symmetry of equivalent packing, i.e., in which the triple helices were arranged equivalently with respect to each other. Both models are based on the experimental observation of the characteristic axial periodicity, D = 67 nm, of light and dark bands, indicating that, if any superstructure exists, it should consist of five triple helices. The quasi-hexagonal packing structure is found to be energetically more favorable than the Smith microfibril model by as much as 31.2 kcal/mol of five triple helices. This is because the quasi-hexagonal packing geometry provides more nonbonded interaction possibilities between triple helices than does the Smith microfibril geometry. Our results are consistent with recent x-ray studies with synthetic collagen-like molecules and rat tail tendon, in which the data were interpreted as being consistent with either a quasi-hexagonal or a square-triangular structure.

Animals↗
PubMed1993

Comparison of conformational characteristics in structurally similar protein pairs.

Although it is known that three-dimensional structure is well conserved during the evolutionary development of proteins, there have been few studies that consider other parameters apart from divergence of the main-chain coordinates. In this study, we align the structures of 90 pairs of homologous proteins having sequence identities ranging from 5 to 100%. Their structures are compared as a function of sequence identity, including not only consideration of C alpha coordinates but also accessibility, Ooi numbers, secondary structure, and side-chain angles. We discuss how these properties change as the sequences become less similar. This will be of practical use in homology modeling, especially for modeling very distantly related or analogous proteins. We also consider how the average size and number of insertions and deletions vary as sequences diverge. This study presents further quantitative evidence that structure is remarkably well conserved in detail, as well as at the topological level, even when the sequences do not show similarity that is significant statistically.

Algorithms↗
PubMed1991

Proline in alpha-helix: stability and conformation studied by dynamics simulation.

Free-energy simulations have been used to estimate the change in the conformational stability of short polyalanine alpha-helices when one of the alanines is replaced by a proline residue. For substituting proline in the middle of the helix the change in free energy of folding (delta delta G degrees) was calculated as 14 kJ/mol (3.4 kcal/mol), in excellent agreement with the one available experimental value. The helix containing proline was found to be strongly kinked; the free energy for reducing the angle of the kink from 40 degrees to 15 degrees was calculated, and found to be small. A tendency to alternate hydrogen bonding schemes was observed in the proline-containing helix. These observations for the oligopeptide agree well with the observation of a range of kink angles (18-35 degrees) and variety of hydrogen bonding schemes, in the rare instances where proline occurs in helices in globular proteins. For substituting proline at the N-terminus of the helix the change in free energy of folding (delta delta G degrees) was calculated as -4 kJ/mol in the first helical position (N1) and +6 kJ/mol in the second helical position (N2). The observed frequent occurrence of proline in position N1 in alpha-helices in proteins therefore has its origin in stability differences of secondary structure. The conclusion reached here that proline may be a better helix former in position N1 than (even) alanine, and thus be a helix initiator may be testable experimentally by measurements of fraction helical conformation of individual residues in oligopeptides of appropriate sequence. The relevance of these results in regards to the frequent occurrence of proline-containing helices in certain membrane proteins is discussed.

Alanine↗
PubMed1993

Resolving power: a quantitative measure of electrophoretic resolution.

Resolving power is a quantitative measure of the ability of an electrophoretic system to separate DNA (and other) molecules of similar size. It is a dimensionless quantity, and hence facilitates comparison of the performance of electrophoretic systems that operate very differently. Resolving power can be determined as a function of molecular length from experimental data consisting of a series of completely resolved bands on a gel or blot; closely spaced bands are not required. We discuss factors such as the mass of DNA in a particular band and the spatial resolution of the system used to image the distribution of DNA on a gel or blot that, while not an intrinsic part of the electrophoretic system, may influence the observed resolving power. We derive an empirical global dispersion function that applies both to images of gels obtained after a fixed time of electrophoresis of all the samples and to images obtained as each species reaches a detector located at a fixed distance from the starting well. We use this dispersion function to show that the improvement in resolving power produced by extending the time or distance of electrophoresis in a static, uniform electric field asymptotically approaches a limiting value that is a function of the length of the DNA. When plotted as a function of molecular length, this limiting value defines an envelope that characterizes the intrinsic limits of performance of a particular electrophoretic system (e.g., electric field strength, gel type and concentration, buffer, temperature). Comparing the resolving power of static field agarose gel electrophoresis as routinely practiced for separating DNA molecules from 10(3) to 10(5) bp long with other electrophoretic schemes suggests that significant improvements should be achievable.

Bacteriophage T7↗
PubMed1997

Absorption lineshapes in two-dimensional electron spin resonance and the effects of slow motions in complex fluids.

A methodology for obtaining pure absorption two-dimensional electron spin resonance spectra is presented for the case of large inhomogeneous broadening and/or slow motions. For slow motions, the spectra consist of "complex Lorentzians" superimposed with complex weighting factors, presenting a challenge to obtaining absorption spectra. It is shown how absorption-type spectra can be recovered for the two-pulse COSY and SECSY experiments in such cases. For three-pulse 2D ELDOR experiments, absorption lineshapes can be obtained for the autopeaks, whereas the cross peaks would be of mixed-mode character, in general. However, for practical cases the dispersive components in the cross peaks will be relatively small. Theoretical and experimental absorption spectra are provided to illustrate the method and to show the improved resolution obtained from absorption lineshapes. In particular, the variation in linewidths across a SECSY spectrum, which is a key component in elucidating motional dynamics, is clearly rendered in the pure absorption mode. A convenient method for introducing the necessary phase corrections for the slow-motional spectra is also provided.

Absorption↗
PubMed1993

The short tail-fiber of bacteriophage T4: molecular structure and a mechanism for its conformational transition.

Electron microscopy, image processing and computational sequence analysis were used to investigate the structure of the short tail-fiber of bacteriophage T4. This molecule, an oligomer of gp12, is an adhesin that binds the virion irreversibly to the bacterial surface. Short tail-fibers were isolated from mutant-infected cells in which gp12 is synthesized and assembled correctly, but not incorporated into virions. Visualized in negative stain, these filamentous molecules are approximately 38 nm in total length, with an arrowhead-shaped head (approximately 10 nm long by 6 nm wide), a 24-nm shaft of uniform width (approximately 3.8 nm), and a small, seemingly flexible, tail. The primary sequence contains a domain consisting of tandem quasi-repeats, each about 40 residues long, extending from approximately residue 50 to residue 320. Molecular mass analyses by scanning transmission electron microscopy confirm that the molecule is a trimer. The masses of the head, shaft, and tail domains are consistent with (trimers of) the carboxy-terminus, the repeat region, and the amino-terminus, respectively. When short tail-fibers are visualized extending from baseplates, their heads are distal, i.e., detached, implying that it is the tail that remains in contact with the baseplate. Analysis of the molecules' curvature properties detects three hinge-sites: these suggest how the short tail-fiber may be initially accommodated in a compact conformation in the "hexagon" state of the baseplate, from which it converts to the extended conformation when the baseplate switches into its "star" state.

Amino Acid Sequence↗
PubMed1989

A parallel implementation of the ALOPEX process.

Optimization techniques have found many applications in science, engineering, and industry. In all applications, the best value of a "cost function" is sought in a well-defined domain; this cost function in general depends on many parameters. An iterative optimization technique has been developed (ALOPEX) that uses feedback in order to optimize the response of a system. The cost function for this process is problem dependent and therefore quite flexible. The method has been applied successfully to different optimization problems such as pattern recognition, receptive field studies in the visual system of animals, curve fitting, etc. We present two special purpose hardware implementations for ALOPEX. The first method takes time O(logN + logm) and uses O(mN2) processing elements. The second method takes O(logN + m) time and uses O(N2) processing elements. Our basic architecture is a binary tree with N2 leaves (equal to the length of the vectors) and therefore had depth O(logN). Different implications of the two approaches will be discussed including similarities with the biological visual process.

Algorithms↗
PubMed1990

Estimation and inference in pharmacokinetic models: the effectiveness of model reformulation and resampling methods for functions of parameters.

It is well known that high parameter estimate correlations and asymptotic variance estimates can cause estimation and inference problems in the analysis of pharmacokinetic models. In this paper we show that analysis of three important functions of pharmacokinetic parameters, the half-life, mean residence time, and the area under the curve, can sometimes be greatly improved by reformulating the model to address collinearity and by using the bootstrap to form confidence intervals. The resultant estimators can be more accurate than the original ones, and resultant confidence intervals can be narrower. Of the three measures, the half-life estimator is much better behaved than the estimators of mean residence time and area under the curve under collinearity, suggesting that it (or measures like it) should be used more often.

Analysis of Variance↗
PubMed1978

Performance of various mathematical methods for computer-aided processing of radioimmunoassay results.

Interpolation and regression methods are available for computer aided determination of radioimmunological end results. We compared the performance of 6 algorithms (weighted and unweighted linear logit log regression; quadratic logit log regression, smoothing spline interpolation with a large and small smoothing factor, respectively, and polygonal interpolation and the manual curve fitting on the basis of three radioimmunoassays with different reference curve characteristics (digoxin, estriol, human chorionic somatomammotrophin (HCS)). Great store was set by the accuracy of the approximation at the intermediate points on the curve, i.e. those points that lie midway between two standard concentrations. These concentrations were obtained by weighing and inserted as unknown samples. In the case of digoxin and estriol the polygonal interpolation provided the best results, while the weighted logit log regression proved superior in the case of HCS.

Computers↗
PubMed1987

Interactive statistical analysis of survival data.

This paper describes a SAS macro which facilitates the interactive analysis of right-censored survival data. Such data commonly occur in medical studies. The program produces Kaplan-Meier survival curves on a wide variety of graphics devices. The program also performs log-rank and generalized Wilcoxon significance tests among all plotted curves and for each pairwise contrast if desired. Because the program is intelligent and does not prompt the user for information that it can independently obtain, it is quite easy to use.

Computer Graphics↗
PubMed1987

Balancing allocation of subjects in biomedical research: a minimization strategy based on ranks.

A new method for ensuring the comparability of groups of experimental subjects is proposed. All subjects are ranked on each measured pretreatment variable and differences between groups in the means and the standard deviations of these ranks are minimized by systematically exchanging subjects when those exchanges yield less imbalance between groups. This method was designed for small studies in which pretreatment data from all subjects are known before the start of the experiment. A series of computer simulations suggests that this procedure is effective in balancing groups on several variables although the amount of computer time required becomes excessive as the number of subjects is increased.

Computer Simulation↗
PubMed1989

A new method for aligning histological serial sections for three-dimensional reconstruction.

A new method for aligning histological serial sections for three-dimensional reconstruction by computer is introduced. This method is particularly suited for embedding structures in celloidine or paraplast. Prior to sectioning, at least three reference markers are affixed to the preparation in a direction perpendicular to the section plane, for easy identification on the finished sections. An algorithm translates and rotates the serial sections until all the reference markers are congruent. The main advantage of this method, however, is its capability to eliminate deformations caused by compression or stretching during sectioning by the determination of correction factors.

Algorithms↗
PubMed1990

Automatic geometrical registration of fluorescein retinal angiograms.

Changes in retinal microvascular perfusion revealed by fluorescein angiography have been reported in patients undergoing coronary artery surgery. Quantification of these changes is important and current techniques depend on careful visual inspection of the angiograms by humans. Computer image processing methods can be used to identify and highlight differences, but geometrical registration of the images is a prerequisite to the comparisons. Automatic methods for locating and matching reference points have therefore been developed. In combination with an iterative process which used least-squares error to calculate the transformation coefficients, subsets of reference points were selected and used to register successfully 20 image pairs.

Coronary Artery Bypass↗
PubMed1990

Tooth surface fitting and three-dimensional display using hidden surface removal technique.

Bi-cubic parametric spline surface is applied for surface-fitting of the external surface and canal of tooth based on its crown-to-root, cross-sectional data obtained by X-ray scanning. For three-dimensional display of the fitted surfaces, a technique for fast removal of the hidden surfaces is also reported. The selection of the accumulated chord length or coordinate component as parameter make it possible to fit any kind of surface smoothly. For displaying or plotting a well-fitted surface, a method capable of discriminating the grades for sequential removal of the hidden surfaces is developed for substantial reduction of computing time.

Algorithms↗
PubMed1990

Algorithms for the computation of spatial statistics.

Algorithms are described for the calculation of spatial statistics. The statistics are the functions K(t), G(y), F(x), and K12(t). They can be used to determine (a) which type of spatial process ('random', 'clustered', 'regular', etc.) best fits a data set and whether the spatial pattern changes with distance, and (b) whether two types of events are correlated with each other, and if so, at which distances the correlation occurs. These functions provide a powerful tool for analysing the spatial distribution of biomedical and biological phenomena. An interactive, command-driven program that incorporates these algorithms is described.

Algorithms↗
PubMed1989

A program for simulation of nerve equations with branching geometries.

A computer program has been developed for simulation of electrical activity in neurons with complex branching morphology, multiple channel types, and inhomogeneous channel distribution. The program is based around an interpreter and screen editor for flexible specification of nerve properties and analysis of simulation results. Efficient simulation of the nerve specification is accomplished with procedure calls to fast, compiled routines for integration of the nerve equations.

Cell Membrane↗