Molecular interactions of 4-diphenylmethoxy-1-methylpiperidine derivatives with the calcium channel CaV1.1 (pdb:6JP5) are described. All compounds tested, previously shown to inhibit adrenergic vascular contractions, display similar binding energetics and trans-membrane domain 6JP5 on opposite side relative pore, where nifedipine, a known dihydropyridine Ca2+ blocker binds. Additionally, tested...

Although pore formation by protective antigen (PA) is critical to cell intoxication by anthrax toxin (AT), the structure of the pore form of PA (the PA63 pore) has not been determined. Hence, in this study, the PA63 pore was modeled using the X-ray structures of monomeric PA and heptameric alpha-hemolysin (alpha-HL) as templates. The PA63 pore model consists of two weakly associated domains, na...

We show that many important properties of certain MPI programs can be verified by considering only a class of executions in which all communication takes place synchronously. In previous work, we showed that similar results hold for MPI programs that use only blocking communication (and avoid certain other constructs, such as MPI_ANY_SOURCE); in this paper we show that the same conclusions hold...

Sodium channels are voltage-gated sodium-selective ion present in the membrane of most excitable cells. comprise one pore-forming α subunit, which may be associated with either or two β subunits [179]. α-Subunits consist four homologous domains (I-IV), each containing six transmembrane segments (S1-S6) and a loop. The positively charged fourth segment (S4) acts as voltage sensor is involved cha...

The tricyclic anticonvulsant drugs phenytoin, carbamazepine, and lamotrigine block neuronal voltage-gated Na(+) channels, and their binding sites to domain IV-S6 in the channel's inner pore overlap with those of local anesthetic drugs. These anticonvulsants are neutral, in contrast to the mostly positively charged local anesthetics, but their open/inactivated-state blocking affinities are simil...

We present a methodology to characterize a continuum-scale model of transport in porousmedia on the basis of pore-scale distributions of velocities computed in three-dimensional pore-space images. The methodology is tested against pore-scale simulations of flow and transport for a bead pack and a sandstone sample. We employ a double-continuum approach to describe transport inmobile and immobile...