in this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalledcarbon nanotube (swcnt) and mixed of them either and we have investigated the solvent effects onthe relative energies and dipole moment values by ming molecular dynamics simulation. we used differentforce field it, deterrnaned energy and other type of geometrical parameters, on the p...

A new method for refinement of 3D molecular structures by geometry optimization is presented. Prerequisites are a force field and a very fast procedure for the calculation of chemical shifts in every step of optimization. To the energy, provided by the force field (COSMOS force field), a pseudoenergy, depending on the difference between experimental and calculated chemical shifts, is added. In ...

The application of the mean force field in protein mutant stability prediction is explored. Based on protein main chain characteristics, including polar fraction, accessibility and dihedral angles, the mean force field was constructed to evaluate the compatibility between an amino acid residue and its environment, from which a position-dependent protein mutant profile was constructed. At each p...

While most existing theoretical studies on the borophene are based on first-principles calculations, the present work presents molecular dynamics simulations for the lattice dynamical and mechanical properties in borophene. The obtained mechanical quantities are in good agreement with previous first-principles calculations. The key ingredients for these molecular dynamics simulations are the tw...

In recent years field experiments have been undertaken in the lower atmosphere to perform a priori tests of subgrid-scale (SGS)models for large-eddy simulations (LES). The experimental arrangements and data collected have facilitated studies of variables such as the filtered strain rate, SGS stress and dissipation, and the eddy viscosity coefficient. However, the experimental set-ups did not pe...

This paper presents a three-dimensional method to reconstruct moving objects from cone-beam X-ray projections using an iterative reconstruction algorithm and a given motion vector field. For the image representation, adapted blobs are used, which can be implemented efficiently as basis functions. Iterative reconstruction requires the calculation of line integrals (forward projections) through t...

Additive force fields are designed to account for induced electronic polarization in a mean-field average way, using effective empirical fixed charges. The limitation of this approximation is cause for serious concerns, particularly in the case of lipid membranes, where the molecular environment undergoes dramatic variations over microscopic length scales. A polarizable force field based on the...

We present a calculation of the force on a stationary three-level atom excited by a nearly resonant Raman light field, which may be composed of an arbitrary combination of standing- and traveling-wave fields. The effects of the ground-state coherences are explicitly included and are shown to play a crucial role in the nature of the force on the atom. We show that the force contains terms that v...

The theory and first implementation of a vibrational coupled cluster (VCC) method for calculations of the vibrational structure of molecules is presented. Different methods for introducing approximate VCC methods are discussed including truncation according to a maximum number of simultaneous mode excitations as well as an interaction space order concept is introduced. The theory is tested on c...