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The BFI calculation implements a deterministic procedure developed by the British Institute of Hydrology [24].
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Consequently, we use the pK a calculation implemented within the University of Houston Brownian Dynamics suite of programs [28] to calculate whether or not a titratable residue should be protonated or not at a specific pH (see [29, 30] for details of the calculation).
Detailed mathematical calculation implementing these assumptions can be found in literature [9].
Brain activation clusters were corrected for multiple comparisons using the continuous random field calculation implemented in SPM2.
The continuous random field calculation implemented in SPM2 was used to correct the significance of the activation clusters for multiple comparisons.
This approach is \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$${\sim }100$$\end{document} ∼ 100 times faster than the conventional solvent accessible surface area (SASA) calculation implemented in VMD.
An efficient algorithm for L∞-norm calculations, implemented in the SLICOT Library, is described and compared with other available algorithms.
A major effort has been devoted to optimizing the computation speed using state-of-the-art algorithms for the time-consuming parts of the calculations implemented in the core of the program using the C programming language.
The Response Factors (RF) method sets the base for related dynamic calculations implemented by most well-known Building Energy Simulation (BES) software, and it represents a research topic of present interest.
This method of charge analysis provides a means of estimating partial atomic charges from calculations implemented by computational chemistry packages.
SA carried out the calculations, implemented and tested the scoring functions, developed the Java-based program and prepared the manuscript.
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