An algorithm is discussed that may be used to estimate tare loads of wind tunnel strain–gage balance calibration data. The algorithm was originally developed by R. Galway of IAR/NRC Canada and has been described in the literature for the iterative analysis technique. Basic ideas of Galway’s algorithm, however, are universally applicable and work for both the iterative and the non–iterative anal...

A new mathematical formulation for calculating a special class of self-consistent three-dimensional magnetohydrostatic equilibria in Cartesian and spherical coordinates is presented. The method uses a representation of the magnetic field in terms of poloidal and toroidal field components which automatically guarantees the solenoidal character of the magnetic field. This representation is common...

In biological NMR, assignment of NOE cross-peaks and calculation of atomic conformations are critical steps in the determination of reliable high-resolution structures. ARIA is an automated approach that performs NOE assignment and structure calculation in a concomitant manner in an iterative procedure. The log-harmonic shape for distance restraint potential and the Bayesian weighting of distan...

The concept, issues of implementation and file formats of the GRadient-based Optimization Workflow for the Automated Development of Molecular Models ’GROW’ (version 1.0) software tool are described. It enables users to perform automated optimizations of force field parameters for atomistic molecular simulations by an iterative, gradient-based optimization workflow. The modularly constructed too...

The orthogonal space random walk (OSRW) method has shown enhanced sampling efficiency in free energy calculations from previous studies. In this study, the implementation of OSRW in accordance with the polarizable AMOEBA force field in TINKER molecular modeling software package is discussed and subsequently applied to the hydration free energy calculation of 20 small organic molecules, among wh...

The accurate calculation of protein/nucleic acid-ligand interactions or condensed phase properties by force field-based methods require a precise description of the energetics of intermolecular interactions. Despite the progress made in force fields, small molecule parameterization remains an open problem due to the magnitude of the chemical space; the most critical issue is the estimation of a...

The Monte Carlo calculation of dose for radiotherapy treatment planning purposes introduces unavoidable statistical noise into the prediction of dose in a given volume element (voxel). When the doses in these voxels are summed to produce dose volume histograms (DVHs), this noise translates into a broadening of differential DVHs and correspondingly flatter DVHs. A brute force approach would enta...