TY - CONF T1 - Defining, Computing, and Visualizing Molecular Interfaces T2 - Proceedings of the 6th conference on Visualization '95 Y1 - 1995 A1 - Varshney, Amitabh A1 - Brooks Jr,Frederick P. A1 - Manocha,Dinesh A1 - Wright,William V. A1 - Richardson,David C. KW - Computational Biochemistry Algorithms Molecular Graphics KW - Connolly Surfaces KW - Molecular Interfaces KW - Molecular Surfaces KW - Protein-Protein Recognition AB - A parallel, analytic approach for defining and computing the inter- and intra-molecular interfaces in three dimensions is described. The "molecular interface surfaces" are derived from approximations to the power-diagrams over the participating molecular units. For a given molecular interface our approach can generate a family of interface surfaces parametrized by alpha and beta, where alpha is the radius of the solvent molecule (also known as the probe-radius) and beta is the interface radius that defines the size of the molecular interface. Molecular interface surfaces provide biochemists with a powerful tool to study surface complementarity and to efficiently characterize the interactions during a protein-substrate docking. The complexity of our algorithm for molecular environments is O(n k \log^2{k}), where n is the number of atoms in the participating molecular units and k is the average number of neighboring atoms -- a constant, given alpha and beta. JA - Proceedings of the 6th conference on Visualization '95 T3 - VIS '95 PB - IEEE Computer Society CY - Washington, DC, USA SN - 0-8186-7187-4 UR - http://dl.acm.org/citation.cfm?id=832271.833834 ER -