R. S. PeatUnan, R. Balducci, A. Rusinko, J. M. SkeU, and K. M. Smith, CONCORD A Program for Generating Three-Dimensional Coordinates, available from Tripos Associates, St. Louis, Mo. [Pg.171]

A distance geometry calculation consists of two major parts. In the first, the distances are checked for consistency, using a set of inequalities that distances have to satisfy (this part is called bound smoothing ) in the second, distances are chosen randomly within these bounds, and the so-called metric matrix (Mij) is calculated. Embedding then converts this matrix to three-dimensional coordinates, using methods akin to principal component analysis [40]. [Pg.258]

The state of any particle at any instant is given by its position vector q and its linear momentum vector p, and we say that the state of a particle can be described by giving its location in phase space. For a system of N atoms, this space has 6iV dimensions three components of p and the three components of q for each atom. If we use the symbol F to denote a particular point in this six-dimensional phase space (just as we would use the vector r to denote a point in three-dimensional coordinate space) then the value of a particular property A (such as the mutual potential energy, the pressure and so on) will be a function of r and is often written as A(F). As the system evolves in time then F will change and so will A(F). [Pg.59]

Symmetry 50. Intercepts 50. Asymptotes 50. Equations of Slope 51. Tangents 51. Equations of a Straight Line 52. Equations of a Circle 53. Equations of a Parabola 53. Equations of an Ellipse of Eccentricity e 54. Equations of a Hyperbola 55. Equations of Three-Dimensional Coordinate Systems 56. Equations of a Plane 56. Equations of a Line 57. Equations of Angles 57. Equation of a Sphere 57. Equation of an Ellipsoid 57. Equations of Hyperboloids and Paraboloids 58. Equation of an Elliptic Cone 59. Equation of an Elliptic Cylinder 59. [Pg.1]

Equationa of Three-Dimensional Coordinate Systems (Figure 1-43)... [Pg.56]

Another programming consideration is the effective use of the I/O channel between the ST-100 and the host. With a VAX host, the data transfer rates are less than 1 megabit/second. This precludes the possibility of having a fast system where the three-dimensional coordinates are transferred from the host to the ST-100 and the subsequently computed energies and forces retrieved from the ST-100 on every step. The GEMM package has been designed to minimize synchronous data transfers. In an ideal situation, the ST-100 runs without direction from the host, and data that need to be saved are streamed to the host while the ST-100 continues to produce new data. [Pg.127]

A. J. Diggle, ROOTMAP—a model in three-dimensional coordinates of the growth and structure of fibrous root systems. Plant Soil I05 69 (1988). [Pg.370]

We have designed PBUILD, a new CHEMLAB module, for easy construction of random copolymers. A library of monomers has been developed from which the chemists can select a particular sequence to generate a polymeric model. PBUILD takes care of all the atom numbering, three dimensional coordinates, and knows about stereochemistry (tacticity) as well as positional isomerism (head to tail versus head to head attachment). The result is a model of the selected polymer (or more likely a polymer fragment) in an all trans conformation, inserted into the CHEMLAB molecular workspace in literally a few minutes. [Pg.34]

Looking at (29) it is seen that the 2x2 submatrix of the third and fourth coordinates resembles the corresponding submatrix in the rotation of a three-dimensional coordinate system... [Pg.150]

FIGURE 2.1 Simple multivariate data matrix X with n rows (objects) and m columns (variables, features). An example (right) with m — 3 variables shows each object as a point in a three-dimensional coordinate system. [Pg.46]

The only other example of a tetraorganomagnesiate that contains isolated anions in its solid-state structure is [Na2(DABCO)3(toluene)][Bii4Mg] (8). Each DABCO and toluene molecule bridges two sodium atoms, forming a polycationic three-dimensional coordination network, in which isolated Bn4Mg anions are embedded (Fignre 9). ... [Pg.10]

As the model is built, the viewer sees the model within the map, as shown in Plate 2 b. As the model is constructed or adjusted, the program stores current atom locations in the form of three-dimensional coordinates. The crystallogra-pher, while building a model interactively on the computer screen, is actually building a list of atoms, each with a set of coordinates (x,y,z) to specify its location. Coordinates are automatically updated whenever the model is adjusted. This list of coordinates is the output file from the map-fitting program and the input file for calculation of new structure factors. When the model is correct and complete, this file becomes the means by which the model is shared with the community of scientists who study proteins (see Section VII). [Pg.144]

Note that when the three-dimensional coordinates are projected onto the plane b = 1, we have a problem when the blue channel is zero. If we compute the histogram, this problem can be nicely avoided. Suppose that 10 quantizations are used for each channel, giving 1000... [Pg.123]

We can compute the corresponding three-dimensional coordinates in geometric mean chro-maticity space by multiplying the projected coordinates by U. [Pg.186]

CoMFA begins with the consistent alignment of each molecule into a separate three-dimensional grid. Alignment of the molecules must be representative of the binding conformation and orientation of the compound with the target. Three-dimensional coordinates within the grid are then probed for both steric and electrostatic interactions with the... [Pg.315]

The representation of pharmacophores varies from one package to another and includes the nature of the pharmacophore points (fragments, chemical features) and the geometric constraints connecting these points (distances, torsions, three-dimensional coordinate location constraints). [Pg.23]

In THINK, molecules can be built using a 2D editor and the program reads MOL, SD, SMILES and PDB files. Three-dimensional coordinates of molecules, when not available from the input file, are generated automatically by the program itself. [Pg.43]

See also in sourсe #XX -- [ Pg.19 ]

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