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The study of RMSD for small organic molecules (commonly called ligands when they're binding to macromolecules, such as proteins, is studied) is common in the context of docking, [1] as well as in other methods to study the configuration of ligands when bound to macromolecules. Note that, for the case of ligands (contrary to proteins, as ...
The Kabsch algorithm, also known as the Kabsch-Umeyama algorithm, [1] named after Wolfgang Kabsch and Shinji Umeyama, is a method for calculating the optimal rotation matrix that minimizes the RMSD (root mean squared deviation) between two paired sets of points.
In experimental psychology, the RMSD is used to assess how well mathematical or computational models of behavior explain the empirically observed behavior. In GIS, the RMSD is one measure used to assess the accuracy of spatial analysis and remote sensing. In hydrogeology, RMSD and NRMSD are used to evaluate the calibration of a groundwater ...
The RMSD of two aligned structures indicates their divergence from one another. Structural alignment can be complicated by the existence of multiple protein domains within one or more of the input structures, because changes in relative orientation of the domains between two structures to be aligned can artificially inflate the RMSD.
Examples of correlation between RCI and other methods of measuring motional amplitudes in proteins. NMR RMSD - root mean square fluctuations of atomic coordinates in NMR ensembles, MD RMSD - root mean square fluctuations of atomic coordinates in MD ensembles, S2 - model-free order parameter, RCI - random coil index, B-factor - temperature factor of X-ray structures; RCI->NMR RMSD - root mean ...
Essentially the CV(RMSD) replaces the standard deviation term with the Root Mean Square Deviation (RMSD). While many natural processes indeed show a correlation between the average value and the amount of variation around it, accurate sensor devices need to be designed in such a way that the coefficient of variation is close to zero, i.e ...
Dlib is a modern C++ library with easy to use linear algebra and optimization tools which benefit from optimized BLAS and LAPACK libraries. Eigen is a vector mathematics library with performance comparable with Intel's Math Kernel Library; Hermes Project: C++/Python library for rapid prototyping of space- and space-time adaptive hp-FEM solvers.
The Concorde TSP Solver is a program for solving the travelling salesman problem.It was written by David Applegate, Robert E. Bixby, Vašek Chvátal, and William J. Cook, in ANSI C, and is freely available for academic use.