A numerical method is presented for stability analysis of cable–bar structures. An optimization problem is formulated to find the minimum value of the incremental total potential energy that depends on the direction of the incremental displacements. The penalty method with slack variables is used for representing the discontinuity in member stiffness. The tangent stiffness matrix is shifted to ...

The BB algorithm is a deterministically based global optimization method that has been successfully used to locate the global minimum energy conformations of peptide systems. The goal of this procedure is to identify the native conformation of a given peptide by identifying the structure possessing the global minimum potential energy. However, a rigorous conformational search should locate the ...

A global optimization method is described for identifying the global minimum energy conformation, as well as lower and upper bounds on the global minimum conformer of solvated peptides. Potential energy contributions are calculated using the ECEPP/3 force eld model. In considering the eeects of hydration, two implicit free energy models are compared. One method is based on the calculation of so...

Protein-folding potentials, designed with the explicit goal that the global energy minimum correspond to crystallographically observed conformations of protein molecules, may offer great promise toward calculating native protein structures. Achieving this promise, however, depends on finding an effective means of dealing with the multiple-minimum problem inherent in such potentials. In this stu...

deflection analysis of a simply supported microbeam subjected to a concentrated load at the middle is investigated on the basis of a shear deformable beam theory and non-classical theory. effects of shear deformation and small size are taken into consideration by hyperbolic shear deformable beam theory and modified strain gradient theory, respectively. the governing differential equations and c...

interaction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to tspp)with na+ has been examined using hf level of theory with 6-31g* basis set. counterpoise (cp)correction has been used to show the extent of the basis set superposition error (bsse) on thepotential energy curves. the numbers of na+ have a significant effect on the calculated potentialenergy curve (includ...

Highly accurate potential energy functions for the HeI and HeBr molecules have been calculated using an ab initio treatment that included basis set extrapolation to the complete basis set, as well as spin-orbit coupling in the ground 2sigma+ and first 2pi excited doublet states. The rovibronic bound state energies and resonance lifetimes were also evaluated by a Prony analysis of the autocorrel...

We investigate the jump motion among potential energy minima of a Lennard-Jones model glass former by extensive computer simulation. From the time series of minima energies, it becomes clear that the energy landscape is organized in superstructures called metabasins. We show that diffusion can be pictured as a random walk among metabasins, and that the whole temperature dependence resides in th...