Nuclear magnetic resonanceNuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a strong constant magnetic field are perturbed by a weak oscillating magnetic field (in the near field) and respond by producing an electromagnetic signal with a frequency characteristic of the magnetic field at the nucleus. This process occurs near resonance, when the oscillation frequency matches the intrinsic frequency of the nuclei, which depends on the strength of the static magnetic field, the chemical environment, and the magnetic properties of the isotope involved; in practical applications with static magnetic fields up to ca.
Nuclear magnetic resonance spectroscopyNuclear magnetic resonance spectroscopy, most commonly known as NMR spectroscopy or magnetic resonance spectroscopy (MRS), is a spectroscopic technique to observe local magnetic fields around atomic nuclei. This spectroscopy is based on the measurement of absorption of electromagnetic radiations in the radio frequency region from roughly 4 to 900 MHz. Absorption of radio waves in the presence of magnetic field is accompanied by a special type of nuclear transition, and for this reason, such type of spectroscopy is known as Nuclear Magnetic Resonance Spectroscopy.
Combinatorial optimizationCombinatorial optimization is a subfield of mathematical optimization that consists of finding an optimal object from a finite set of objects, where the set of feasible solutions is discrete or can be reduced to a discrete set. Typical combinatorial optimization problems are the travelling salesman problem ("TSP"), the minimum spanning tree problem ("MST"), and the knapsack problem. In many such problems, such as the ones previously mentioned, exhaustive search is not tractable, and so specialized algorithms that quickly rule out large parts of the search space or approximation algorithms must be resorted to instead.
Optimization problemIn mathematics, computer science and economics, an optimization problem is the problem of finding the best solution from all feasible solutions. Optimization problems can be divided into two categories, depending on whether the variables are continuous or discrete: An optimization problem with discrete variables is known as a discrete optimization, in which an object such as an integer, permutation or graph must be found from a countable set.
Nuclear magnetic resonance spectroscopy of proteinsNuclear magnetic resonance spectroscopy of proteins (usually abbreviated protein NMR) is a field of structural biology in which NMR spectroscopy is used to obtain information about the structure and dynamics of proteins, and also nucleic acids, and their complexes. The field was pioneered by Richard R. Ernst and Kurt Wüthrich at the ETH, and by Ad Bax, Marius Clore, Angela Gronenborn at the NIH, and Gerhard Wagner at Harvard University, among others.
Mathematical optimizationMathematical optimization (alternatively spelled optimisation) or mathematical programming is the selection of a best element, with regard to some criterion, from some set of available alternatives. It is generally divided into two subfields: discrete optimization and continuous optimization. Optimization problems arise in all quantitative disciplines from computer science and engineering to operations research and economics, and the development of solution methods has been of interest in mathematics for centuries.
Convex optimizationConvex optimization is a subfield of mathematical optimization that studies the problem of minimizing convex functions over convex sets (or, equivalently, maximizing concave functions over convex sets). Many classes of convex optimization problems admit polynomial-time algorithms, whereas mathematical optimization is in general NP-hard.
Search algorithmIn computer science, a search algorithm is an algorithm designed to solve a search problem. Search algorithms work to retrieve information stored within particular data structure, or calculated in the search space of a problem domain, with either discrete or continuous values. Although search engines use search algorithms, they belong to the study of information retrieval, not algorithmics. The appropriate search algorithm to use often depends on the data structure being searched, and may also include prior knowledge about the data.
Brute-force searchIn computer science, brute-force search or exhaustive search, also known as generate and test, is a very general problem-solving technique and algorithmic paradigm that consists of systematically checking all possible candidates for whether or not each candidate satisfies the problem's statement. A brute-force algorithm that finds the divisors of a natural number n would enumerate all integers from 1 to n, and check whether each of them divides n without remainder.
J-couplingIn nuclear chemistry and nuclear physics, J-couplings (also called spin-spin coupling or indirect dipole–dipole coupling) are mediated through chemical bonds connecting two spins. It is an indirect interaction between two nuclear spins that arises from hyperfine interactions between the nuclei and local electrons. In NMR spectroscopy, J-coupling contains information about relative bond distances and angles. Most importantly, J-coupling provides information on the connectivity of chemical bonds.
Tabu searchTabu search (TS) is a metaheuristic search method employing local search methods used for mathematical optimization. It was created by Fred W. Glover in 1986 and formalized in 1989. Local (neighborhood) searches take a potential solution to a problem and check its immediate neighbors (that is, solutions that are similar except for very few minor details) in the hope of finding an improved solution. Local search methods have a tendency to become stuck in suboptimal regions or on plateaus where many solutions are equally fit.
Nuclear Overhauser effectThe nuclear Overhauser effect (NOE) is the transfer of nuclear spin polarization from one population of spin-active nuclei (e.g. 1H, 13C, 15N etc.) to another via cross-relaxation. A phenomenological definition of the NOE in nuclear magnetic resonance spectroscopy (NMR) is the change in the integrated intensity (positive or negative) of one NMR resonance that occurs when another is saturated by irradiation with an RF field. The change in resonance intensity of a nucleus is a consequence of the nucleus being close in space to those directly affected by the RF perturbation.
Weak solutionIn mathematics, a weak solution (also called a generalized solution) to an ordinary or partial differential equation is a function for which the derivatives may not all exist but which is nonetheless deemed to satisfy the equation in some precisely defined sense. There are many different definitions of weak solution, appropriate for different classes of equations. One of the most important is based on the notion of distributions.
Branch and boundBranch and bound (BB, B&B, or BnB) is a method for solving optimization problems by breaking them down into smaller sub-problems and using a bounding function to eliminate sub-problems that cannot contain the optimal solution. It is an algorithm design paradigm for discrete and combinatorial optimization problems, as well as mathematical optimization. A branch-and-bound algorithm consists of a systematic enumeration of candidate solutions by means of state space search: the set of candidate solutions is thought of as forming a rooted tree with the full set at the root.
Best-first searchBest-first search is a class of search algorithms, which explores a graph by expanding the most promising node chosen according to a specified rule. Judea Pearl described the best-first search as estimating the promise of node n by a "heuristic evaluation function which, in general, may depend on the description of n, the description of the goal, the information gathered by the search up to that point, and most importantly, on any extra knowledge about the problem domain.
Quadratic assignment problemThe quadratic assignment problem (QAP) is one of the fundamental combinatorial optimization problems in the branch of optimization or operations research in mathematics, from the category of the facilities location problems first introduced by Koopmans and Beckmann. The problem models the following real-life problem: There are a set of n facilities and a set of n locations. For each pair of locations, a distance is specified and for each pair of facilities a weight or flow is specified (e.g.
Local search (optimization)In computer science, local search is a heuristic method for solving computationally hard optimization problems. Local search can be used on problems that can be formulated as finding a solution maximizing a criterion among a number of candidate solutions. Local search algorithms move from solution to solution in the space of candidate solutions (the search space) by applying local changes, until a solution deemed optimal is found or a time bound is elapsed.
Assignment problemThe assignment problem is a fundamental combinatorial optimization problem. In its most general form, the problem is as follows: The problem instance has a number of agents and a number of tasks. Any agent can be assigned to perform any task, incurring some cost that may vary depending on the agent-task assignment. It is required to perform as many tasks as possible by assigning at most one agent to each task and at most one task to each agent, in such a way that the total cost of the assignment is minimized.
Solid-state nuclear magnetic resonanceSolid-state NMR (ssNMR) spectroscopy is a technique for characterizing atomic level structure in solid materials e.g. powders, single crystals and amorphous samples and tissues using nuclear magnetic resonance (NMR) spectroscopy. The anisotropic part of many spin interactions are present in solid-state NMR, unlike in solution-state NMR where rapid tumbling motion averages out many of the spin interactions.
A* search algorithmA* (pronounced "A-star") is a graph traversal and path search algorithm, which is used in many fields of computer science due to its completeness, optimality, and optimal efficiency. One major practical drawback is its space complexity, as it stores all generated nodes in memory. Thus, in practical travel-routing systems, it is generally outperformed by algorithms that can pre-process the graph to attain better performance, as well as memory-bounded approaches; however, A* is still the best solution in many cases.
