The transferability of atomic and functional group properties is an implicit concept in chemistry. The work presented here describes the use of Transferable Atom Equivalents (TAE) to represent molecular electrostatic potential fields through the use of integrated atomic multipole moments that are associated with each TAE atom type used in the reconstruction. TAE molecular surface distributions ...

PBEQ-Solver provides a web-based graphical user interface to read biomolecular structures, solve the Poisson-Boltzmann (PB) equations and interactively visualize the electrostatic potential. PBEQ-Solver calculates (i) electrostatic potential and solvation free energy, (ii) protein-protein (DNA or RNA) electrostatic interaction energy and (iii) pKa of a selected titratable residue. All the calcu...

La mision Solar Orbiter intentara responder a cuatro de las cuestiones mas relevantes la actual fisica solar y heliofisica, entre cuales siguiente sera especial relevancia para el trabajo que aqui se presenta: impulsa viento donde origina campo magnetico corona?. De esta pregunta global, surgen otras dos detalladas: son los mecanismos calientan corona aceleran solar? fuentes turbulencia en como...

The atomic force microscope (AFM) was used to image native OmpF porin and to detect the electrostatic potential generated by the protein. To this end the OmpF porin trimers from Escherichia coli was reproducibly imaged at a lateral resolution of approximately 0.5 nm and a vertical resolution of approximately 0.1 nm at variable electrolyte concentrations of the buffer solution. At low electrolyt...

Scattering of excitons by free carriers is a phenomena which especially important when considering moderately to heavily doped semiconductors in low temperature experiments, where the interaction with acoustic and optical phonons reduced. In this paper, we consider scattering monolayer hexagonal Boron Nitride encapsulated dielectric medium. We describe excitonic states variational wave function...