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combined ab initio and Monte Carlo study

Biological small-angle scattering — Small angle scattering is a fundamental method for structure analysis of materials, including biological materials. Small angle scattering allows one to study the structure of a variety of objects such as solutions of biological macromolecules,… … Wikipedia
Computational chemistry — is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of… … Wikipedia
Density functional theory — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation theory … Wikipedia
Rosetta@home — infobox software name = Rosetta@home caption = Rosetta@home screensaver for CASP 8 target [http://predictioncenter.gc.ucdavis.edu/casp8/target.cgi?id=119 view=all T0482] developer = Baker laboratory, University of Washington; Rosetta Commons… … Wikipedia