This paper presents a comprehensive methodology for the fitting of site charge models to molecular electrostatic fields computed using quantum mechanical calculations. Charges may be placed both at atomic positions and at “satellite” positions associated with selected atoms. The positions of these satellites is also optimised. Molecular symmetry is taken into account for the determination of ph...

Physical and engineering practicalities involved in microprocessor design have resulted in flat performance growth for traditional single-core microprocessors. The urgent need for continuing increases in the performance of scientific applications requires the use of many-core processors and accelerators such as graphics processing units (GPUs). This paper discusses GPU acceleration of the multi...

We study the problem of finding a point of maximal electrostatic potential inside an arbitrary triangle with homogeneous surface charge distribution. In this article we derive several synthetic and analytic relations for its location in the plane. Moreover, this point satisfies the definition of a triangle center, different from any of previously discovered centers in Clark Kimberling’s encyclo...

The electrostatic potentials for the three-dimensional structures of cholinesterases from various species were calculated, using the Delphi algorithm, on the basis of the Poisson-Boltzmann equation. We used structures for Torpedo californica and mouse acetylcholinesterase, and built homology models of the human, Bungarus fasciatus, and Drosophila melanogaster acetylcholinesterases and human but...

The PRISM integral algorithm has been applied to the computation of the ab initio molecular electrostatic potential and its derivatives. Implementational details which are relevant to the additional efficiency ofthe algorithm in the electrostatic case are discuksed. On a range of machines, CPU timings of the PRISM electrostatic properties program, which is included in the GAUSSIAN 92 quantum ch...

Forward first pointed out that a gravitational dipole, consisting of ordinary and negative matter, would be self-accelerating thus creating the ultimate propellant-less propulsion system. It would closely resemble the features of a hypothetical space drive which has yet to be designed. Up to now, the key ingredient, negative matter, has not been found to exist in natural form. However, since E=...

Electrospray was employed upstream of an electrostatic precipitator (ESP) to enhance the collection efficiency of monodisperse nanometer-sized particles. The electrospray of deionized water produced water droplets with a size range from several tens to several hundreds μm. The visible combined effect of the ESP with the electrospray was found for the collection of particles larger than about 20...

An understanding of why adenine (A) pairs with thymine (T) and cytosine (C) with guanine (G) in DNA is very useful in the design of sensors and other related devices. We report the use of dissociation energies, geometries and molecular electrostatic potentials (MEPs) to justify the canonical (AT and CG) Watson-Crick pairs. We also analyze all mismatches in both configurations-cis and trans-with...

We have used single-walled carbon nanotube transistors to measure changes in the chemical potential of a solution due to redox-active transition-metal complexes. The interaction of the molecules with a gold electrolyte-gate wire changes the electrostatic potential sensed by the nanotube, which in turn shifts the gate-voltage dependence of the nanotube conductance. As predicted by the Nernst equ...