A hierarchical approach to the prediction of the quaternary structure of GCN4 and its mutants

First published in DIMACS Series in Discrete Mathematics and Theoretical Computer Science, 23 (1996) published by the American Mathematical Society.Presented at DIMACS Workshop on Global Minimization of Nonconvex Energy Functions: Molecular Conformation and Protein Folding, March 20-21, 1995.A hierarchical approach to protein folding is employed to examine the folding pathway and predict the quaternary structure of the GCN4 leucine zipper. Structures comparable in quality to experiment have been predicted. In addition, the equilibrium between dimers, trimers and tetramers of a number of GCN4 mutants has been examined. In five out of eight cases, the simulation results are in accordance with the experimental studies of Harbury, et al

Pooling spaces associated with finite geometry

AbstractMotivated by the works of Ngo and Du [H. Ngo, D. Du, A survey on combinatorial group testing algorithms with applications to DNA library screening, DIMACS Series in Discrete Mathematics and Theoretical Computer Science 55 (2000) 171–182], the notion of pooling spaces was introduced [T. Huang, C. Weng, Pooling spaces and non-adaptive pooling designs, Discrete Mathematics 282 (2004) 163–169] for a systematic way of constructing pooling designs; note that geometric lattices are among pooling spaces. This paper attempts to draw possible connections from finite geometry and distance regular graphs to pooling spaces: including the projective spaces, the affine spaces, the attenuated spaces, and a few families of geometric lattices associated with the orbits of subspaces under finite classical groups, and associated with d-bounded distance-regular graphs

Construction of near-optimal vertex clique covering for real-world networks

We propose a method based on combining a constructive and a bounding heuristic to solve the vertex clique covering problem (CCP), where the aim is to partition the vertices of a graph into the smallest number of classes, which induce cliques. Searching for the solution to CCP is highly motivated by analysis of social and other real-world networks, applications in graph mining, as well as by the fact that CCP is one of the classical NP-hard problems. Combining the construction and the bounding heuristic helped us not only to find high-quality clique coverings but also to determine that in the domain of real-world networks, many of the obtained solutions are optimal, while the rest of them are near-optimal. In addition, the method has a polynomial time complexity and shows much promise for its practical use. Experimental results are presented for a fairly representative benchmark of real-world data. Our test graphs include extracts of web-based social networks, including some very large ones, several well-known graphs from network science, as well as coappearance networks of literary works' characters from the DIMACS graph coloring benchmark. We also present results for synthetic pseudorandom graphs structured according to the Erdös-Renyi model and Leighton's model

A linear time algorithm for a variant of the max cut problem in series parallel graphs

Given a graph $G=(V, E)$, a connected sides cut $(U, V\backslash U)$ or $\delta (U)$ is the set of edges of E linking all vertices of U to all vertices of $V\backslash U$ such that the induced subgraphs $G[U]$ and $G[V\backslash U]$ are connected. Given a positive weight function $w$ defined on $E$, the maximum connected sides cut problem (MAX CS CUT) is to find a connected sides cut $\Omega$ such that $w(\Omega)$ is maximum. MAX CS CUT is NP-hard. In this paper, we give a linear time algorithm to solve MAX CS CUT for series parallel graphs. We deduce a linear time algorithm for the minimum cut problem in the same class of graphs without computing the maximum flow.Comment: 6 page

A nonmonotone GRASP

A greedy randomized adaptive search procedure (GRASP) is an itera- tive multistart metaheuristic for difficult combinatorial optimization problems. Each GRASP iteration consists of two phases: a construction phase, in which a feasible solution is produced, and a local search phase, in which a local optimum in the neighborhood of the constructed solution is sought. Repeated applications of the con- struction procedure yields different starting solutions for the local search and the best overall solution is kept as the result. The GRASP local search applies iterative improvement until a locally optimal solution is found. During this phase, starting from the current solution an improving neighbor solution is accepted and considered as the new current solution. In this paper, we propose a variant of the GRASP framework that uses a new “nonmonotone” strategy to explore the neighborhood of the current solu- tion. We formally state the convergence of the nonmonotone local search to a locally optimal solution and illustrate the effectiveness of the resulting Nonmonotone GRASP on three classical hard combinatorial optimization problems: the maximum cut prob- lem (MAX-CUT), the weighted maximum satisfiability problem (MAX-SAT), and the quadratic assignment problem (QAP)