Regular Simple Queues of Protein Contact Maps

Abstract

A protein fold can be viewed as a self-avoiding walk in certain lattice model, and its contact map is a graph that represents the patterns of contacts in the fold. Goldman, Istrail, and Papadimitriou showed that a contact map in the 2D square lattice can be decomposed into at most two stacks and one queue. In the terminology of combinatorics, stacks and queues are noncrossing and nonnesting partitions, respectively. In this paper, we are concerned with 2-regular and 3-regular simple queues, for which the degree of each vertex is at most one and the arc lengths are at least 2 and 3, respectively. We show that 2-regular simple queues are in one-to-one correspondence with hill-free Motzkin paths, which have been enumerated by Barcucci, Pergola, Pinzani, and Rinaldi by using the Enumerating Combinatorial Objects method. We derive a recurrence relation for the generating function of Motzkin paths with $k_i$ peaks at level i, which reduces to the generating function for hill-free Motzkin paths. Moreover, we show that 3-regular simple queues are in one-to-one correspondence with Motzkin paths avoiding certain patterns. Then we obtain a formula for the generating function of 3-regular simple queues. Asymptotic formulas for 2-regular and 3-regular simple queues are derived based on the generating functions.