3 Publications

3.1 Papers

3.1.6 Chronological list

Section Contents | ref 1 | ref 2 | ref 3 | ref 4 | ref 5 | ref 6 | ref 7 | ref 8 | ref 9 | ref 10 | ref 11 | ref 12 | ref 13 | ref 14 | ref 15 | ref 16 | ref 17 | ref 18 | ref 19 | ref 20 | ref 21 | ref 22 | ref 23 | ref 24 | ref 25 | ref 26 | ref 27 | ref 28 | ref 29 | ref 30 | ref 31 | ref 32 | ref 33 | ref 34 | ref 35 | ref 36 | ref 37 | ref 38 | ref 39 | ref 40 | ref 41 | ref 42 | ref 43 | ref 44 | ref 45 | ref 46 | ref 47 | ref 48 | ref 49 | ref 50 | ref 51 | ref 52 | ref 53 | ref 54 | ref 55 | ref 56 | ref 57 | ref 58 | ref 59 | ref 60 | ref 61 | ref 62 | ref 63 | ref 64 | ref 65 | ref 66 | ref 67 | ref 68 | ref 69 | ref 70 | ref 71 | ref 72 | ref 73 | ref 74 | ref 75 | ref 76 | ref 77 | ref 78 | ref 79 | ref 80 | ref 81 | ref 82 | ref 83 | in press

3.1.6.38 Totrov, M.M., and Abagyan, R.A. (1996). The Contour-Buildup Algorithm to Calculate the Analytical Molecular Surface. J. Struct. Biol., 116, 138-143

A new algorithm is presented to calculate the analytical molecular surface defined as a smooth envelope traced out by the surface of a probe sphere rolled over the molecule. The core of the algorithm is the sequential build up of multi-arc contours on the van der Waals spheres. This algorithm yields substantial reduction in both memory and time requirements of surface calculations. Further, the contour-buildup principle is intrinsically "local", which makes calculations of the partial molecular surfaces even more efficient. Additionally, the algorithm is equally applicable not only to convex patches, but also to concave triangular patches which may have complex multiple intersections. The algorithm permits the rigorous calculation of the full analytical molecular surface for a 100-residue protein in about 2 seconds on an SGI indigo with R4400++ processor at 150 Mhz, with the performance scaling almost linearly with the protein size. The contour-buildup algorithm is faster than the original Connolly algorithm an order of magnitude.