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Protein kinase B (PKB/Akt) plays a key role in cell signaling. The PH domain of PKB binds phosphatidylinositol 3,4,5-trisphosphate translocating PKB to the plasma membrane for activation by 3-phosphoinositide-dependent protein kinase 1. The crystal structure of the headgroup inositol 1,3,4,5-tetrakisphosphate Ins(1,3,4,5)P4-PKB complex facilitates in silico ligand design. The novel achiral analogue benzene 1,2,3,4-tetrakisphosphate (Bz(1,2,3,4)P4) possesses phosphate regiochemistry different from that of Ins(1,3,4,5)P4 and surprisingly binds with similar affinity as the natural headgroup. Bz(1,2,3,4)P4 co-crystallizes with the PKBalpha PH domain in a fashion also predictable in silico. The 2-phosphate of Bz(1,2,3,4)P4 does not interact with any residue, and the D5-phosphate of Ins(1,3,4,5)P4 is not mimicked by Bz(1,2,3,4)P4. Bz(1,2,3,4)P4 is an example of a simple inositol phosphate surrogate crystallized in a protein, and this approach could be applied to design modulators of inositol polyphosphate binding proteins.
ACS Chem Biol 2007 Apr 24
PMID:Novel inositol phospholipid headgroup surrogate crystallized in the pleckstrin homology domain of protein kinase Balpha. 1743 22

We report here on the design, synthesis, and evaluation of small molecule inhibitors of the interaction between a steroid receptor coactivator and estrogen receptor alpha. These inhibitors are based upon an amphipathic benzene scaffold whose hydrophobic face mimics the leucine-rich alpha-helical consensus sequence on the steroid receptor coactivators that interacts with a shallow groove on estrogen receptor alpha. Several of these molecules are among the most potent inhibitors of this interaction described to date and are active at low micromolar concentrations in both in vitro models of estrogen receptor action and in cell-based assays of estrogen receptor-mediated coactivator interaction and transcription.
ACS Chem Biol 2008 May 16
PMID:Amphipathic benzenes are designed inhibitors of the estrogen receptor alpha/steroid receptor coactivator interaction. 1848 8

Six materials, (EDT-TTF)(4)BrI(2)(TIE)(5) (1, where EDT-TTF = ethylenedithiotetrathiafulvalene and TIE = tetraiodoethylene), (EDST)(4)I(3)(TIE)(5) (2, where EDST = ethylenedithiodiselenadithiafulvalene), (MDT-TTF)(4)BrI(2)(TIE)(5) (3, where MDT-TTF = methylenedithiotetrathiafulvalene), (HMTSF)(2)Cl(2)(TIE)(3) (4, where HMTSF = hexamethylenetetraselenafulvalene), (PT)(2)Cl(DFBIB)(2) (5, where PT = bis(propylenedithio)tetrathiafulvalene and DFBIB = 1,4-difluoro-2,5-bis(iodoethynyl)benzene), and (TSF)Cl(HFTIEB) (6, where TSF = tetraselenafulvalene and HFTIEB = 1,1',3,3',5,5'-hexafluoro-2,2',4,4'-tris(iodoethynyl)-biphenyl), consisting of conducting nanowires were obtained by galvanostatic oxidation of the donor molecules in the presence of the corresponding halide anions and iodine-containing neutral molecules. We report their characterizations using single-crystal crystallography, electrical resistance measurements, and electron spin resonance. The structures are built on stacks of planar cations of the donors that are isolated electrically by an insulating network consisting of supramolecular assemblies of the halide anions and neutral molecules held together by a halogen bond. The size and shape as well as the orientation (tilt) of the donors are matched by the self-organization of the insulating sheaths in all cases, providing a pea-in-a-pod example in the field of supramolecular chemistry. The observed resistivities, resistivity anisotropies, and electron spin resonance behaviors of these salts are analyzed by tight-binding band calculations and resistance-array modeling. Crystal 6 with insulating layer of 1 nm thickness exhibits 8 orders of magnitude anisotropy in its resistivity, indicating high potential of the supramolecular network as sheathing material. The observation of such networks leads us to propose a roadmap for future development toward multidimensional memory devices.
ACS Nano 2008 Jan
PMID:Supramolecular insulating networks sheathing conducting nanowires based on organic radical cations. 1920 58

We study transport and charge control in a gated 4,4'-biphenyl diradical molecular transistor using self-consistent density-functional calculations. We track both electron-like and hole-like conduction and relate it to the field dependence of current-carrying pi-derived states. Owing to the coupling between the two benzene rings, the pi-states become segregated into extended, current-carrying states and localized states. Under application of the source/drain field, along the axis of the molecule, the localized pi-states become split, while the extended states become polarized and screen the field. The localized states act like isolated islands within the molecule--while they make a substantial contribution to the density of states, they make only a small contribution to transport.
ACS Nano 2008 Mar
PMID:The biphenyl molecule as a model transistor. 1920 67

A molecular hexapod having a benzene core and six oligo(p-phenylene vinylene) (OPV) legs is an ideal system to probe various types of (intramolecular) dynamics of individual molecules in physisorbed self-assembled monolayers at a solid-liquid interface. Scanning tunneling microscopy reveals that molecules adsorb in 2D crystalline as well as disordered domains. Strikingly, not all molecules have the six OPV units in contact with the graphite substrate: 4% of the molecules in the 2D crystalline domains and up to 80% of the molecules in the disordered domains have one or two OPV units desorbed. In addition, the presence of such a defect promotes the coexistence of another defect adjacent to it. Time-dependent STM experiments and molecular dynamics simulations reveal in detail the different dynamics involved and the multivalent nature of the interactions between hexapod and surface.
ACS Nano 2009 Apr 28
PMID:A multivalent hexapod: conformational dynamics of six-legged molecules in self-assembled monolayers at a solid-liquid interface. 1936 Dec 8

Organometallic wires are interesting alternatives to conventional molecular wires based on a pure organic system because of the presence of d orbitals in the transition metal complex. However, synthetic problems, such as decreased stability of the compounds when labile metal complexes are present, often impede their isolation in a pure state and preclude a rapid development of such hybrid molecular wires. In this work, we show that preassembled self-assembled monolayers (SAM) based on pyridine-terminated 1-((4-acetylthiophenyl)ethynyl)-4-((4-pyridyl)ethynyl)benzene can act as a template for the architectural build up of a second layer of transition metal complexes to form an array of organometallic molecular wires on gold. Ru(II)(terpy)(bipy)(2+) (terpy = 2,2':6',2''-terpyridine and bipy = 2,2'-bipyridine) or cyclometalated Pt(II)(pbipy) (pbipy = 6-phenyl-2,2'-bipyridine) were axially coordinated onto the organic SAM via its terminal pyridinium moieties. Current-voltage studies show that the electronic coupling between the transition metal and organic wire produces a molecular wire that exhibits higher conductance than the original organic chain. The presence of the transition metal complexes in the hybrid molecular wire introduces distinctive negative differential resistance (NDR) effects.
ACS Nano 2009 Aug 25
PMID:Synthesis and electrical characterization of oligo(phenylene ethynylene) molecular wires coordinated to transition metal complexes. 1963 49

Using density-functional tight-binding (DFTB)-based quantum chemical molecular dynamics at 2500 and 3000 K, we have performed simulations of benzene combustion by gradually reducing the hydrogen to carbon (H/C) ratio. The accuracy of DFTB for these simulations was found to be on the order of 7-9 kcal/mol when compared to higher-level B3LYP and G3-like quantum chemical methods in extensive benchmark calculations. Ninety direct-dynamics trajectories were run for up to 225 ps simulation time, during which hydrocarbon cluster size, curvature, and C(x)H(y) composition, carbon hybridization type, and ring count statistics were recorded. Giant fullerene cage formation was observed only after hydrogen was completely eliminated from the reaction mixture, with yields of around 50% at 2500 K and 42% at 3000 K. Cage sizes are mostly in the range from 152 to 202 carbon atoms, with the distribution shifting toward larger cages at lower temperature. In contrast to previous simulations of dynamics fullerene assembly from ensembles of C(2) molecules, we find that the resulting cages show smaller number of attached carbon chains (antenna) surviving until cage closure. Again, no direct formation pathway for C(60) from smaller fragments was observed. Our results challenge the idealized picture of "ordered" growth of PAHs along a route involving only maximally condensed and fully hydrogenated graphene platelets, and favor instead fleeting open-chains with ring structures attached, featuring a large number of hydrogen defects, pentagons, and other nonhexagon ring species.
ACS Nano 2009 Aug 25
PMID:Quantum chemical molecular dynamics simulations of dynamic fullerene self-assembly in benzene combustion. 1970 22

The adhesive properties, as measured by bulk tack analysis, are found to decrease in blends of isomerically pure Sc3N@I(h)-C80 metallic nitride fullerene (MNF) and polystyrene-block-polyisoprene-block-polystyrene (SIS) copolymer pressure-sensitive adhesive under white light irradiation in air. The reduction of tack is attributed to the in situ generation of 1O2 and subsequent photooxidative cross-linking of the adhesive film. Comparisons are drawn to classical fullerenes C60 and C70 for this process. This work represents the first demonstration of 1O2 generating ability in the general class of MNFs (M3N@C80). Additional support is provided for the sensitizing ability of Sc3N@I(h)-C80 through the successful photooxygenation of 2-methyl-2-butene to its allylic hydroperoxides in benzene-d(6) under irradiation at 420 nm, a process that occurs at a rate comparable to that of C(60). Photooxygenation of 2-methyl-2-butene is found to be influenced by the fullerene sensitizer concentration and O2 flow rate. Molar extinction coefficients are reported for Sc3N@I(h)-C80 at 420 and 536 nm. Evaluation of the potential antimicrobial activity of films prepared in this study stemming from the in situ generation of 1O2 led to an observed 1 log kill for select Gram-positive and Gram-negative bacteria.
ACS Appl Mater Interfaces 2009 Apr
PMID:Evidence for singlet-oxygen generation and biocidal activity in photoresponsive metallic nitride fullerene-polymer adhesive films. 2016 55

We have discovered a facile and inexpensive approach to fabricate "nanospider" TiO(2) thin films with not only an amazing morphology but highly efficient water splitting to produce hydrogen. Our method employs benzene-swollen poly(ethylene glycol) as a sacrificial organic polymer to template the semiconductor thin film. The synthesized TiO(2) thin films are highly crystalline with optimized particle and channel size to enhance the liquid-semiconductor junction interaction. This enhanced contact area leads to more than twice the water splitting performance than conventional P25 thin films. In addition, the nanospider thin films also outperform P25 films in the photodegradation of toxic organics.
ACS Appl Mater Interfaces 2010 Apr
PMID:Polymer-templated nanospider TiO(2) thin films for efficient photoelectrochemical water splitting. 2036 43

We predict an enormous order-dependent quantum enhancement of thermoelectric effects in the vicinity of higher-order interferences in the transmission spectrum of a nanoscale junction. Single-molecule junctions based on 3,3'-biphenyl and polyphenyl ether (PPE) are investigated in detail. The nonequilibrium thermodynamic efficiency and power output of a thermoelectric heat engine based on a 1,3-benzene junction are calculated using many-body theory and compared to the predictions of the figure-of-merit ZT.
ACS Nano 2010 Sep 28
PMID:Giant thermoelectric effect from transmission supernodes. 2073 63


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