Xplor-NIH is a highly sophisticated and flexible biomolecular structure determination program which includes an interface to the legacy

X-PLOR X-PLOR is a computer software package for computational structural biology originally developed by Axel T. Brunger at Yale University. It was first published in 1987 as an offshoot of CHARMM - a similar program that ran on supercomputers made by C ...

program. The main developers are Charles Schwieters and

Marius Clore G. Marius Clore MAE, FRSC, FMedSci, FRS is a British-born, Anglo-American molecular biophysicist and structural biologist. He was born in London, U.K. and is a dual U.S./U.K. Citizen. He is a Member of the National Academy of Sciences, a Fe ...

of the

National Institutes of Health The National Institutes of Health (NIH) is the primary agency of the United States government responsible for biomedical and public health research. It was founded in 1887 and is part of the United States Department of Health and Human Service ...

. Xplor-NIH is based on a

C++ C++ (, pronounced "C plus plus" and sometimes abbreviated as CPP or CXX) is a high-level, general-purpose programming language created by Danish computer scientist Bjarne Stroustrup. First released in 1985 as an extension of the C programmin ...

framework with an extensive

Python Python may refer to: Snakes * Pythonidae, a family of nonvenomous snakes found in Africa, Asia, and Australia ** ''Python'' (genus), a genus of Pythonidae found in Africa and Asia * Python (mythology), a mythical serpent Computing * Python (prog ...

interface enabling very powerful and easy scripting of complex structure determination and refinement protocols. Restraints derived from all current solution and many solid state nuclear magnetic resonance (

NMR Nuclear magnetic resonance (NMR) is a physical phenomenon in which atomic nucleus, nuclei in a strong constant magnetic field are disturbed by a weak oscillating magnetic field (in the near and far field, near field) and respond by producing ...

) and X-ray scattering experiments can be accommodated during structure calculations. Extensive facilities are also available for many types of ensemble calculations where the experimental data cannot be accounted for by a unique structure. Many of the structure calculation protocols involve the use of simulated annealing designed to overcome local minima on the path of the global minimum region of the target function. These calculations can be carried out using any combination of Cartesian, torsion angle and rigid body dynamics and minimization. Currently Xplor-NIH is the most versatile, comprehensive and widely used structure determination/refinement package in NMR structure determination.

References

External links

The home page for the software package.
Science software {{science-software-stub