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Results for DC.creator="M." AND DC.creator="L." AND DC.creator="Connolly" in section 22.2.2 of volume F |
Calculation of surface area and energies of interaction
International Tables for Crystallography (2012). Vol. F, Section 22.2.2, pp. 714-715 [ doi:10.1107/97809553602060000886 ]
... Programs that are currently distributed use more sophisticated methods. 22.2.2.3. Connolly dot surface algorithm | | A molecular dot surface is a smooth ... be calculated exactly by analytic and differential geometry (Richmond, 1984; Connolly, 1983). An advantage of analytical expressions over the prior ... usual to smear atoms to account for thermal motion.) References Connolly, M. L. (1983). Analytical molecular surface calculation. J. ...
Approximations to the surface
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.7, p. 715 [ doi:10.1107/97809553602060000886 ]
... nearly) surrounded by protein atoms (Gerstein, 1992). References Gerstein, M. (1992). A resolution-sensitive procedure for comparing surfaces and ... molecular shape. J. Phys. Chem. 99, 3503-3510. Ten Eyck, L. F. (1977). Efficient structure-factor calculation for large molecules ...
Analytic surface calculations and the Gauss-Bonnet theorem
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.6, p. 715 [ doi:10.1107/97809553602060000886 ]
... be calculated exactly by analytic and differential geometry (Richmond, 1984; Connolly, 1983). An advantage of analytical expressions over the prior ... more universal with the Gaussian atom approximations discussed below. References Connolly, M. L. (1983). Analytical molecular surface calculation. J. Appl. ...
Complete and connected rolling algorithms
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.5, pp. 714-715 [ doi:10.1107/97809553602060000886 ]
Complete and connected rolling algorithms 22.2.2.5. Complete and connected rolling algorithms Several algorithms start by dividing the surface into regions within which the surface is smooth and continuous. The surface can be efficiently described in terms of a set of arcs and their start and end points. In complete rolling, the ...
Marching-cube algorithm
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.4, p. 714 [ doi:10.1107/97809553602060000886 ]
Marching-cube algorithm 22.2.2.4. Marching-cube algorithm This is conceptually the simplest method and is used in the program GRASP (Nicholls et al., 1991). First, grid points of a cubic lattice overlaid on the molecule are segregated into `interior' and `exterior' as follows. All points farther from an atom than ...
Connolly dot surface algorithm
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.3, p. 714 [ doi:10.1107/97809553602060000886 ]
Connolly dot surface algorithm 22.2.2.3. Connolly dot surface algorithm A molecular dot surface is a smooth ...
Lee & Richards planar slices
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.2, p. 714 [ doi:10.1107/97809553602060000886 ]
... distributed use more sophisticated methods. References Lee, B. & Richards, F. M. (1971). The interpretation of protein structures: estimation of static ...
Introduction
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.1, p. 714 [ doi:10.1107/97809553602060000886 ]
... by analytical geometry and calculus. References Greer, J. & Bush, B. L. (1978). Macromolecular shape and surface maps by solvent exclusion. ...
Extended atoms account for missing hydrogen atoms
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.8, p. 715 [ doi:10.1107/97809553602060000886 ]
Extended atoms account for missing hydrogen atoms 22.2.2.8. Extended atoms account for missing hydrogen atoms Structures of macromolecules determined by X-ray crystallography rarely reveal the positions of the hydrogen atoms. It is, of course, possible to add explicit hydrogen atoms at the stereochemically most likely positions, but this is rarely ...
International Tables for Crystallography (2012). Vol. F, Section 22.2.2, pp. 714-715 [ doi:10.1107/97809553602060000886 ]
... Programs that are currently distributed use more sophisticated methods. 22.2.2.3. Connolly dot surface algorithm | | A molecular dot surface is a smooth ... be calculated exactly by analytic and differential geometry (Richmond, 1984; Connolly, 1983). An advantage of analytical expressions over the prior ... usual to smear atoms to account for thermal motion.) References Connolly, M. L. (1983). Analytical molecular surface calculation. J. ...
Approximations to the surface
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.7, p. 715 [ doi:10.1107/97809553602060000886 ]
... nearly) surrounded by protein atoms (Gerstein, 1992). References Gerstein, M. (1992). A resolution-sensitive procedure for comparing surfaces and ... molecular shape. J. Phys. Chem. 99, 3503-3510. Ten Eyck, L. F. (1977). Efficient structure-factor calculation for large molecules ...
Analytic surface calculations and the Gauss-Bonnet theorem
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.6, p. 715 [ doi:10.1107/97809553602060000886 ]
... be calculated exactly by analytic and differential geometry (Richmond, 1984; Connolly, 1983). An advantage of analytical expressions over the prior ... more universal with the Gaussian atom approximations discussed below. References Connolly, M. L. (1983). Analytical molecular surface calculation. J. Appl. ...
Complete and connected rolling algorithms
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.5, pp. 714-715 [ doi:10.1107/97809553602060000886 ]
Complete and connected rolling algorithms 22.2.2.5. Complete and connected rolling algorithms Several algorithms start by dividing the surface into regions within which the surface is smooth and continuous. The surface can be efficiently described in terms of a set of arcs and their start and end points. In complete rolling, the ...
Marching-cube algorithm
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.4, p. 714 [ doi:10.1107/97809553602060000886 ]
Marching-cube algorithm 22.2.2.4. Marching-cube algorithm This is conceptually the simplest method and is used in the program GRASP (Nicholls et al., 1991). First, grid points of a cubic lattice overlaid on the molecule are segregated into `interior' and `exterior' as follows. All points farther from an atom than ...
Connolly dot surface algorithm
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.3, p. 714 [ doi:10.1107/97809553602060000886 ]
Connolly dot surface algorithm 22.2.2.3. Connolly dot surface algorithm A molecular dot surface is a smooth ...
Lee & Richards planar slices
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.2, p. 714 [ doi:10.1107/97809553602060000886 ]
... distributed use more sophisticated methods. References Lee, B. & Richards, F. M. (1971). The interpretation of protein structures: estimation of static ...
Introduction
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.1, p. 714 [ doi:10.1107/97809553602060000886 ]
... by analytical geometry and calculus. References Greer, J. & Bush, B. L. (1978). Macromolecular shape and surface maps by solvent exclusion. ...
Extended atoms account for missing hydrogen atoms
International Tables for Crystallography (2012). Vol. F, Section 22.2.2.8, p. 715 [ doi:10.1107/97809553602060000886 ]
Extended atoms account for missing hydrogen atoms 22.2.2.8. Extended atoms account for missing hydrogen atoms Structures of macromolecules determined by X-ray crystallography rarely reveal the positions of the hydrogen atoms. It is, of course, possible to add explicit hydrogen atoms at the stereochemically most likely positions, but this is rarely ...
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