A Surface Measure for Probabilistic Structural Computations

Computingthree-dimensional structures from sparse experimentalconstraints requires methodsfor combining heterogeneoussourcesof information,such as distances, angles, andmeasuresof total volume,shape, andsurface. Forsometypes of information,such as distances between atoms, numerousmethodsare available for computing structuresthat satisfy the providedconstraints. It is more difficult, however,to use informationaboutthe degreeto whichan atomis on the surface or buried as a useful constraint duringstructure computations.Surfacemeasures havebeenused as accept/reject criteria for previously computedstructures,but this is not anefficient strategy. In this paper,weinvestigatethe efficacyof applyinga surface measurein the computationof molecularstructure, usinga methodof probabilistic least square computationswhich

• Type: Conference
• Year: 1998
• Where: ISMB
• Authors: Jeanette P. Schmidt, Cheng Che Chen, Jonathan L. Cooper, Russ B. Altman
• Keywords: Computational Biology, Computingthree-dimensional Structures, Constraint Duringstructure Computations.Surfacemeasures, Efficacyof Applyinga Surface, ISMB 1998