The PDEs were solved with finite element methods as implemented in COMSOL Multiphysics 4.1 and 4.2.
The structure of PDLP8 was solved using the molecular replacement methods as implemented in the program PHASER104, and using the refined PDLP5 tandem ectodomain as search model.
Calculations were performed within the framework of density functional theory (DFT) by using plane-wave pseudopotential methods as implemented in the Vienna Ab initio Simulation Package54,55.
In practice, to infer locus ancestry from marker data requires Bayesian computationally intensive methods, as implemented in the program ADMIXMAP.
The package uses powerful algebro-geometric methods, as implemented in the free computer algebra system Singular, but requires no knowledge of the mathematics upon which it is based.
Cluster expansion methods, as implemented in the ATAT software suite, are used to estimate the interfacial excess free energies (IEFEs) and composition and long-range order profiles of these defects as a function of temperature.
The structure was solved by direct methods as implemented in the program SHELXS-97 [27].
Here, we applied eight different fingerprint methods, as implemented in the new cheminformatics package Canvas, on a well validated dataset covering five targets.
All computational studies were performed with the Gaussian 09 [22] series of programs with density functional methods as implemented in the computational package.
Following our previous work [7 13], all computational studies were performed with the Gaussian 09 [27] series of programs with density functional methods as implemented in the computational package.
First, the standard methods as implemented in the Eigensoft package [23].
