PURPOSE The purpose of this study was to determine quantitatively whether the Latarjet procedure (coracoid transfer to the glenoid) is sufficient to restore a significant defect area of the glenoid. METHODS Fourteen cadaveric shoulders were used (mean age, 76 years; range, 72 to 87 years). An anteroinferior glenoid defect was created and then the coracoid osteotomized to its angle and transfe...

INTRODUCTION A computer model quantified glenoid base - plate surface contact area and the amount of humeral and glenoid bone removed by three different reverse shoulder prosthesis designs when implanted with various techniques. METHODS The computer model quantified differences in glenoid baseplate contact area and the cortical and cancellous humeral and glenoid bone removed to implant the 36...

The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) approach has been widely applied as an efficient and reliable free energy simulation method to model molecular recognition, such as for protein-ligand binding interactions. In this review, we focus on recent developments and applications of the MMPBSA method. The methodology review covers solvation terms, the entropy term, extensio...

The normal intersurface forces between nanosized probe tips functionalized with COO-- and NH3+-terminated alkanethiol self-assembling monolayers and dense polycrystalline phase pure synthetic hydroxyapatite (HA) were measured via a powerful nanomechanical technique called chemically specific high-resolution force spectroscopy. The data taken on approach of the probe tip to the HA surface was co...

We apply a high-throughput formulation of the molecular mechanics with Poisson-Boltzmann surface area (htMM-PBSA) to estimate relative binding potencies on a set of 308 small-molecule ligands in complex with the proteins urokinase, PTP-1B, and Chk-1. We observe statistically significant correlation to experimentally measured potencies and report correlation coefficients for the three proteins i...

Molecular dynamics simulations of a keratin/peptide complex have been conducted to predict the binding affinity of four different peptides toward human hair. Free energy calculations on the peptides' interaction with the keratin model demonstrated that electrostatic interactions are believed to be the main driving force stabilizing the complex. The molecular mechanics-Poisson-Boltzmann surface ...

An easy implementation of molecular mechanics and molecular dynamics simulation using a continuum solvent model is presented that is particularly suitable for biomolecular simulations. The computation of solvation forces is made using the linear Poisson-Boltzmann equation (polar contribution) and the solvent-accessible surface area approach (nonpolar contribution). The feasibility of the method...

In present paper acombination of three-dimensional isothermal and two-dimensional non-isothermal Lattice Boltzmann Method have been used to simulate the motion of bubble and effect of wetting properties of the surface on bubble separation. By combining these models, three-dimensional model has been used in two-dimension for decreasing the computational cost. Firstly, it has been ensured that th...

This article explores the impact of surface area, volume, curvature, and Lennard-Jones (LJ) potential on solvation free energy predictions. Rigidity surfaces are utilized to generate robust analytical expressions for maximum, minimum, mean, and Gaussian curvatures of solvent-solute interfaces, and define a generalized Poisson-Boltzmann (GPB) equation with a smooth dielectric profile. Extensive ...

The detrimental drought effects could be listed as the loss in dry weight and silicon is known to enhance crop tolerance to drought by increasing seedling growth and hydraulic conductivity. To investigate the effects of silicon priming (0, 1 and 2 mM as sodium silicate), on seedling growth and root anatomy of three barley cultivars (Khatam, Rihane, and Nimrooz) a laboratory experiment was condu...