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.

Stochastic Mesh-Based Multiview Reconstruction

A method for reconstruction of 3D polygonal models from multiple views is presented. The method uses sampling techniques to construct a texture-mapped semi-regular polygonal mesh of the object in question. Given a set of views and segmentation of the object in each view, constructive solid geometry is used to build a visual hull from silhouette prisms. The resulting polygonal mesh is simplified and subdivided to produce a semi-regular mesh. Regions of model fit inaccuracy are found by projecting the reference images onto the mesh from different views. The resulting error images for each view are used to compute a probability density function, and several points are sampled from it. Along the epipolar lines corresponding to these sampled points, photometric consistency is evaluated. The mesh surface is then pulled towards the regions of higher photometric consistency using free-form deformations. This sampling-based approach produces a photometrically consistent solution in much less time than possible with previous multi-view algorithms given arbitrary camera placement.

Stochastic Refinement of the Visual Hull to Satisfy Photometric and Silhouette Consistency Constraints

An iterative method for reconstructing a 3D polygonal mesh and color texture map from multiple views of an object is presented. In each iteration, the method first estimates a texture map given the current shape estimate. The texture map and its associated residual error image are obtained via maximum a posteriori estimation and reprojection of the multiple views into texture space. Next, the surface shape is adjusted to minimize residual error in texture space. The surface is deformed towards a photometrically-consistent solution via a series of 1D epipolar searches at randomly selected surface points. The texture space formulation has improved computational complexity over standard image-based error approaches, and allows computation of the reprojection error and uncertainty for any point on the surface. Moreover, shape adjustments can be constrained such that the recovered model's silhouette matches those of the input images. Experiments with real world imagery demonstrate the validity of the approach.

Programming Examples Needing Polymorphic Recursion

Inferring types for polymorphic recursive function definitions (abbreviated to polymorphic recursion) is a recurring topic on the mailing lists of popular typed programming languages. This is despite the fact that type inference for polymorphic recursion using for all-types has been proved undecidable. This report presents several programming examples involving polymorphic recursion and determines their typability under various type systems, including the Hindley-Milner system, an intersection-type system, and extensions of these two. The goal of this report is to show that many of these examples are typable using a system of intersection types as an alternative form of polymorphism. By accomplishing this, we hope to lay the foundation for future research into a decidable intersection-type inference algorithm. We do not provide a comprehensive survey of type systems appropriate for polymorphic recursion, with or without type annotations inserted in the source language. Rather, we focus on examples for which types may be inferred without type annotations.

MosaicShape: Stochastic Region Grouping with Shape Prior

A novel method that combines shape-based object recognition and image segmentation is proposed for shape retrieval from images. Given a shape prior represented in a multi-scale curvature form, the proposed method identifies the target objects in images by grouping oversegmented image regions. The problem is formulated in a unified probabilistic framework and solved by a stochastic Markov Chain Monte Carlo (MCMC) mechanism. By this means, object segmentation and recognition are accomplished simultaneously. Within each sampling move during the simulation process,probabilistic region grouping operations are influenced by both the image information and the shape similarity constraint. The latter constraint is measured by a partial shape matching process. A generalized parallel algorithm by Barbu and Zhu,combined with a large sampling jump and other implementation improvements, greatly speeds up the overall stochastic process. The proposed method supports the segmentation and recognition of multiple occluded objects in images. Experimental results are provided for both synthetic and real images.

Extending snBench to Support a Graphical Programming Interface for a Sensor Network Tasking Language (STEP)

The purpose of this project is the creation of a graphical "programming" interface for a sensor network tasking language called STEP. The graphical interface allows the user to specify a program execution graphically from an extensible pallet of functionalities and save the results as a properly formatted STEP file. Moreover, the software is able to load a file in STEP format and convert it into the corresponding graphical representation. During both phases a type-checker is running on the background to ensure that both the graphical representation and the STEP file are syntactically correct. This project has been motivated by the Sensorium project at Boston University. In this technical report we present the basic features of the software, the process that has been followed during the design and implementation. Finally, we describe the approach used to test and validate our software.

Dynamic Programming for Optimal Control of Set-Up Scheduling with Neural Network Modifications

This paper demonstrates an optimal control solution to change of machine set-up scheduling based on dynamic programming average cost per stage value iteration as set forth by Cararnanis et. al. [2] for the 2D case. The difficulty with the optimal approach lies in the explosive computational growth of the resulting solution. A method of reducing the computational complexity is developed using ideas from biology and neural networks. A real time controller is described that uses a linear-log representation of state space with neural networks employed to fit cost surfaces.