A prospective, large library virtual screen against an activated β2-adrenergic receptor (β2AR) structure returned potent agonists to the exclusion of inverse-agonists, providing the first complement to the previous virtual screening campaigns against inverse-agonist-bound G protein coupled receptor (GPCR) structures, which predicted only inverse-agonists. In addition, two hits recapitulated the...

The Inverse 3–SAT problem is known to be coNP Complete: Given φ a set of models on n variables, is there a 3–CNF formula such that φ is its exact set of models ? An immediate candidate formula F 3 φ arises, which is the conjunction of all 3–clauses satisfied by all models in φ. The (co)Inverse 3–SAT problem can then be resumed: Given φ a set of models on n variables, is there a model of F 3 φ /...

The Protein Data Bank (PDB) has been processed to extract a screening protein library (sc-PDB) of 2148 entries. A knowledge-based detection algorithm has been applied to 18,000 PDB files to find regular expressions corresponding to either protein, ions, co-factors, solvent, or ligand atoms. The sc-PDB database comprises high-resolution X-ray structures of proteins for which (i) a well-defined a...

Abstract This article is about right inverses of Lévy processes as first introduced by Evans in the symmetric case and later studied systematically by the present authors and their co-authors. Here we add to the existing fluctuation theory an explicit description of the excursion measure away from the (minimal) right inverse. This description unifies known formulas in the case of a positive Gau...

We propose a hierarchical parallelization strategy to improve the scalability of inverse multiple-scattering solutions. The inverse solver parallelizes the independent forward solutions corresponding to different illuminations. For further scaling out on large numbers of computing nodes, each forward solver parallelizes the dense and large matrix-vector multiplications accelerated by the multil...

We study an inverse problem for the Zakharov-Shabat system which is motivated by an application to the design of co-directional couplers with prescribed response properties. An inverse problem in coupled mode theory Paul Sacks Department of Mathematics Iowa State University Ames, IA 50011 January 30, 2004 1 Statement of direct and inverse problem In this paper we are interested in an inverse pr...

CONTEXT Recent evidence indicates that a higher plasma level of 25-hydroxyvitamin D [25(OH)D] is associated with lower adiposity and a reduced number of metabolic disturbances (MetD). OBJECTIVES We examined associations among dietary quality, 25(OH)D, percent body fat (%BF), and MetD, and a pathway linking them, across central obesity. DESIGN This cross-sectional nationally representative s...

Binary manipulators are powered by actuators which have only two stable states. Therefore, they can reach only a discrete (but possibly large) number of locations. Compared to a manipulator built with continuous actuators, a binary manipulator provides reasonable performance, and is relatively inexpensive (up to an order of magnitude cheaper). The number of states of a binary manipulator grows ...

In this paper, we study the existence of solution of the four-point boundary value problem for second-order differential equations with impulses by using leray-Schauder theory: ⎧⎨ ⎩ x′′(t) = f(t, x(t), x′(t)), t ∈ [0, 1], t = tk, k = 1, 2,··· ,m Δx(tk) = Ik(x(tk)), k = 1, 2,··· ,m Δx′(tk) = Ik(x(tk), x ′(tk)), k = 1, 2,··· ,m x′(0) = αx′(ξ), x(1) = βx(η), (E) where 0 < ξ ≤ η < 1, α ≥ 0, β ≥ 0 a...