Toward Unsupervised Segmentation of Semi-Rigid Low-Resolution Molecular Surfaces

Abstract

In this paper we study a particular type of surface segmentation problem motivated by molecular biology applications. In particular, two input surfaces are given, coarsely modeling two different conformations of a molecule undergoing a semi-rigid deformation. The molecule consists of two subunits that move in a roughly rigid manner. The goal is to segment the input surfaces into these semi-rigid subcomponents. The problem is closely related to non-rigid surface registration problems, although considering only a special type of deformation that exists commonly in macromolecular movements (such as the popular hinge motion). We present and implement an efficient paradigm for this problem, which combines several existing and new ideas. We demonstrate the performance of our new algorithm by some preliminary experimental results in segmenting low-resolution molecular surfaces.

Final Technical Report for "Feature Extraction, Characterization, and Visualization for Protein Interaction via Geometric and Topological Methods"

“…In order to understand the entire interaction, it is necessary to find correspondences between these two snapshots and reconstruct how one deforms to the other. In [1], we consider the following problem. Assume that given two arbitrarily oriented surfaces A and B (corresponding to two conformations of the same protein) undergoes some hinge motion, which is one of the most popular type of macromolecular motions.…”

“…To understand molecular structures and study molecular interaction, our research focuses on developing novel geometric and topological methods to describe [2, 4, 5, 9, 10, 11], to extract [1,2,7,8,12], and to visualize [6, 13] shape features for molecular data.…”