Feasibility check for the distance geometry problem: an application to molecular conformations
نویسندگان
چکیده
منابع مشابه
The discretizable molecular distance geometry problem
Given a simple weighted undirected graph G = (V,E, d) with d : E → R+, the Molecular Distance Geometry Problem (MDGP) consists in finding an embedding x : V → R such that ||xu −xv|| = duv for each {u, v} ∈ E. We show that under a few assumptions usually satisfied in proteins, the MDGP can be formulated as a search in a discrete space. We call this MDGP subclass the Discretizable MDGP (DMDGP). W...
متن کاملGrover’s Algorithm applied to the Molecular Distance Geometry Problem
Grover’s algorithm is a quantum algorithm for searching in unstructured databases. Due to the properties of quantum mechanics, it provides a quadratic speedup over its classical counterparts. We present a new application of the algorithm to the Molecular Distance Geometry Problem. This problem is related to the determination of the tridimensional structure of a molecule based on the knowledge o...
متن کاملDouble VNS for the Molecular Distance Geometry Problem
In this paper we propose a VNS-based algorithm for the solution of the Molecular Distance Geometry Problem. First, we use VNS to solve a smoothed version of the problem to identify the most promising zone in the solution space. We then use VNS again to solve the original problem restricted to the promising zone. This algorithm often manages to find a solutions having higher accuracy than other ...
متن کاملthe algorithm for solving the inverse numerical range problem
برد عددی ماتریس مربعی a را با w(a) نشان داده و به این صورت تعریف می کنیم w(a)={x8ax:x ?s1} ، که در آن s1 گوی واحد است. در سال 2009، راسل کاردن مساله برد عددی معکوس را به این صورت مطرح کرده است : برای نقطه z?w(a)، بردار x?s1 را به گونه ای می یابیم که z=x*ax، در این پایان نامه ، الگوریتمی برای حل مساله برد عددی معکوس ارانه می دهیم.
15 صفحه اولThe discretizable molecular distance geometry problem is easier on proteins
Distance geometry methods are used to turn a set of interatomic distances given by NMR experiments into a consistent molecular conformation. In a set of papers (see the survey [8]) we proposed a Branch-and-Prune (BP) algorithm for computing the set X of all incongruent embeddings of a given protein backbone. Although BP has a worst-case exponential running time in general, we always noticed a l...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: International Transactions in Operational Research
سال: 2016
ISSN: 0969-6016
DOI: 10.1111/itor.12283