Rigid body refinement (basics)
نویسنده
چکیده
منابع مشابه
Automatic multiple-zone rigid-body refinement with a large convergence radius
Rigid-body refinement is the constrained coordinate refinement of one or more groups of atoms that each move (rotate and translate) as a single body. The goal of this work was to establish an automatic procedure for rigid-body refinement which implements a practical compromise between runtime requirements and convergence radius. This has been achieved by analysis of a large number of trial refi...
متن کاملMonte Carlo refinement of rigid-body protein docking structures with backbone displacement and side-chain optimization.
Structures of hitherto unknown protein complexes can be predicted by docking the solved protein monomers. Here, we present a method to refine initial docking estimates of protein complex structures by a Monte Carlo approach including rigid-body moves and side-chain optimization. The energy function used is comprised of van der Waals, Coulomb, and atomic contact energy terms. During the simulati...
متن کاملRigid protein motion as a model for crystallographic temperature factors.
The extent to which the librations of rigid molecules can model the crystallographic temperature factor profiles of proteins has been examined. For all proteins considered, including influenza virus hemagglutinin, glutathione reductase, myohemerythrin, myoglobin, and streptavidin, a simple 10-parameter model [V. Schomaker and K. N. Trueblood (1968) Acta Crystallogr. Sect. B 24, 63-76] is found ...
متن کاملA stable FSI algorithm for light rigid bodies in compressible flow
In this article we describe a stable partitioned algorithm that overcomes the added mass instability arising in fluidstructure interactions of light rigid bodies and inviscid compressible flow. The new algorithm is stable even for bodies with zero mass and zero moments of inertia. The approach is based on a local characteristic projection of the force on the rigid body and is a natural extensio...
متن کاملMeaningful refinement of polyalanine models using rigid-body simulated annealing: application to the structure determination of the A31P Rop mutant.
Conventional refinement methods, when applied to even correctly positioned polyalanine models of a target structure, result in a systematic distortion of the molecular geometry and to a concomitant increase in the mean phase difference from the correct phase set. Here, it is shown that iterative rigid-body simulated-annealing refinement of polyalanine models employing successively fewer residue...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2010