Andres Boza1, Llanos Cuenca1, Raul Poler1, Zenon Michaelides2 1Research Centre on Production Management and Engineering (CIGIP), Universitat Politècnica de València. Camino de Vera S/N, 46022, Valencia, (SPAIN). 2 Management School, University of Liverpool, Liverpool, (UK) Tel.:+34 96 3877007 Fax: +34 96 3877689 [email protected] , [email protected] , [email protected] , z.m.michaelides@...

We describe a new method for improving the parameters of the Amber force field for RNA by fitting to energies and forces from quantum chemistry calculations. Parameters for the Amber force field currently in use were obtained from sources such as vibrational frequencies and crystal data for bonded and van der Waals parameters and QM calculations for the partial charges. We are pioneering a new ...

By ab initio quantum mechanical calculations on P 2 S^ its equilibrium energy, geometry and vibrational frequencies along with their PED values have been obtained. The basis sets STO-5G, 6-31G, STO-5G* and 6-31G* were employed, and force field calculations were carried out at the STO-5G and the STO-5G* levels. The calculations show that the assignment for some bands between 180 and 260 cm " 1 s...

A CHARMM molecular mechanics force field for lignin is derived. Parameterization is based on reproducing quantum mechanical data of model compounds. Partial atomic charges are derived using the RESP electrostatic potential fitting method supplemented by the examination of methoxybenzene:water interactions. Dihedral parameters are optimized by fitting to critical rotational potentials and bonded...

In a highly competitive market, BT faces tough challenges as a service provider for telecommunication solutions. A proactive approach to the management of its resources is absolutely mandatory for its success. In this paper, an AI-based planning system for the management of parts of BT’s field force is presented. FieldPlan provides resource managers with full visibility of supply and demand, of...

Evolution of 3D graphics acceleration hardware has enabled novel user interface designs for many new applications running on a regular desktop personal computer. However, navigating in an architectural environment remains difficult for a novice user because of the limited view and low-level control that the current interface provides. In this paper, we propose to use an artificial force field t...

A force field is presented that has been optimized for chlorinated hyrocarbons containing isolated, vicinal, and geminal secondary chlorines. For carbon-chlorine stretch modes, 74 frequencies in 10 molecules are reproduced with an average error of 4.5 cm-‘. This force field can therefore serve to study these conformation-dependent modes in multiply-chlorinated hydrocarbons.

firewood in our plains for food and gunpowder. Unkempt savages, their daily life a strugglo, their only joy a raid, very brave on their hills, but who only venture on our plains to sweep off cattle or women, the two items of local wealth to such a people ; for the sex, with them, is only on a par with the beast of burden or a household chattel. Imbued with feelings of the most implacable but me...

We have developed a new-generation Amber united-atom force field for simulations involving highly demanding conformational sampling such as protein folding and protein-protein binding. In the new united-atom force field, all hydrogens on aliphatic carbons in all amino acids are united with carbons except those on Calpha. Our choice of explicit representation of all protein backbone atoms aims a...

We present a force field based approach for simultaneous alignment of multiple laser scans in robot mapping. It avoids sensitive behavior to wrong data associations and sparse sensing, which are the main challenges e.g. in multi robot mapping under the constraints given in autonomous search and rescue robotics. The presented algorithm solves the alignment problem utilizing a gradient descent ap...