Protein Docking by the Underestimation of Free Energy Funnels in the Space of Encounter Complexes

Similarly to protein folding, the association of two proteins is driven by a free energy funnel, determined by favorable interactions in some neighborhood of the native state. We describe a docking method based on stochastic global minimization of funnel-shaped energy functions in the space of rigid body motions (SE(3)) while accounting for flexibility of the interface side chains. The method, called semi-definite programming-based underestimation (SDU), employs a general quadratic function to underestimate a set of local energy minima and uses the resulting underestimator to bias further sampling. While SDU effectively minimizes functions with funnel-shaped basins, its application to docking in the rotational and translational space SE(3) is not straightforward due to the geometry of that space. We introduce a strategy that uses separate independent variables for side-chain optimization, center-to-center distance of the two proteins, and five angular descriptors of the relative orientations of the molecules. The removal of the center-to-center distance turns out to vastly improve the efficiency of the search, because the five-dimensional space now exhibits a well-behaved energy surface suitable for underestimation. This algorithm explores the free energy surface spanned by encounter complexes that correspond to local free energy minima and shows similarity to the model of macromolecular association that proceeds through a series of collisions. Results for standard protein docking benchmarks establish that in this space the free energy landscape is a funnel in a reasonably broad neighborhood of the native state and that the SDU strategy can generate docking predictions with less than 5 � ligand interface Ca root-mean-square deviation while achieving an approximately 20-fold efficiency gain compared to Monte Carlo methods.

Discovering Clusters in Motion Time-Series Data

A new approach is proposed for clustering time-series data. The approach can be used to discover groupings of similar object motions that were observed in a video collection. A finite mixture of hidden Markov models (HMMs) is fitted to the motion data using the expectation-maximization (EM) framework. Previous approaches for HMM-based clustering employ a k-means formulation, where each sequence is assigned to only a single HMM. In contrast, the formulation presented in this paper allows each sequence to belong to more than a single HMM with some probability, and the hard decision about the sequence class membership can be deferred until a later time when such a decision is required. Experiments with simulated data demonstrate the benefit of using this EM-based approach when there is more "overlap" in the processes generating the data. Experiments with real data show the promising potential of HMM-based motion clustering in a number of applications.

Periodic Motion Detection and Estimation via Space-Time Sampling

A novel technique to detect and localize periodic movements in video is presented. The distinctive feature of the technique is that it requires neither feature tracking nor object segmentation. Intensity patterns along linear sample paths in space-time are used in estimation of period of object motion in a given sequence of frames. Sample paths are obtained by connecting (in space-time) sample points from regions of high motion magnitude in the first and last frames. Oscillations in intensity values are induced at time instants when an object intersects the sample path. The locations of peaks in intensity are determined by parameters of both cyclic object motion and orientation of the sample path with respect to object motion. The information about peaks is used in a least squares framework to obtain an initial estimate of these parameters. The estimate is further refined using the full intensity profile. The best estimate for the period of cyclic object motion is obtained by looking for consensus among estimates from many sample paths. The proposed technique is evaluated with synthetic videos where ground-truth is known, and with American Sign Language videos where the goal is to detect periodic hand motions.

3D Hand Pose Reconstruction Using Specialized Mappings

A system for recovering 3D hand pose from monocular color sequences is proposed. The system employs a non-linear supervised learning framework, the specialized mappings architecture (SMA), to map image features to likely 3D hand poses. The SMA's fundamental components are a set of specialized forward mapping functions, and a single feedback matching function. The forward functions are estimated directly from training data, which in our case are examples of hand joint configurations and their corresponding visual features. The joint angle data in the training set is obtained via a CyberGlove, a glove with 22 sensors that monitor the angular motions of the palm and fingers. In training, the visual features are generated using a computer graphics module that renders the hand from arbitrary viewpoints given the 22 joint angles. We test our system both on synthetic sequences and on sequences taken with a color camera. The system automatically detects and tracks both hands of the user, calculates the appropriate features, and estimates the 3D hand joint angles from those features. Results are encouraging given the complexity of the task.

Fast Head Tilt Detection for Human-Computer Interaction

Accurate head tilt detection has a large potential to aid people with disabilities in the use of human-computer interfaces and provide universal access to communication software. We show how it can be utilized to tab through links on a web page or control a video game with head motions. It may also be useful as a correction method for currently available video-based assistive technology that requires upright facial poses. Few of the existing computer vision methods that detect head rotations in and out of the image plane with reasonable accuracy can operate within the context of a real-time communication interface because the computational expense that they incur is too great. Our method uses a variety of metrics to obtain a robust head tilt estimate without incurring the computational cost of previous methods. Our system runs in real time on a computer with a 2.53 GHz processor, 256 MB of RAM and an inexpensive webcam, using only 55% of the processor cycles.

The Perception of Globally Coherent Motion

How do human observers perceive a coherent pattern of motion from a disparate set of local motion measures? Our research has examined how ambiguous motion signals along straight contours are spatially integrated to obtain a globally coherent perception of motion. Observers viewed displays containing a large number of apertures, with each aperture containing one or more contours whose orientations and velocities could be independently specified. The total pattern of the contour trajectories across the individual apertures was manipulated to produce globally coherent motions, such as rotations, expansions, or translations. For displays containing only straight contours extending to the circumferences of the apertures, observers' reports of global motion direction were biased whenever the sampling of contour orientations was asymmetric relative to the direction of motion. Performance was improved by the presence of identifiable features, such as line ends or crossings, whose trajectories could be tracked over time. The reports of our observers were consistent with a pooling process involving a vector average of measures of the component of velocity normal to contour orientation, rather than with the predictions of the intersection-of-constraints analysis in velocity space.