The Stability of Cyclodextrin Complexes in Solution.

This Account reports the synthesis and characterization of dendrimer-encapsulated metal nanoparticles and their applications to catalysis. These materials are prepared by sequestering metal ions within dendrimers followed by chemical reduction to yield the corresponding zerovalent metal nanoparticle. The size of such particles depends on the number of metal ions initially loaded into the dendrimer. Intradendrimer hydrogenation and carbon−carbon coupling reactions in water, organic solvents, biphasic fluorous/organic solvents, and supercritical CO2 are also described.

http://rcrooks.cm.utexas.edu/research/resources/Publications/rmc113.pdf

Dendrimer-Encapsulated Metal Nanoparticles: Synthesis, Characterization, and Applications to Catalysis

A new generalization of the configurational-bias Monte Carlo method is presented which avoids the problems inherent in a Boltzmann rejection scheme for sequentially generating bond bending and torsional angles. The TraPPE-UA (transferable potentials for phase equilibria united-atom) force field is extended to include Lennard-Jones interaction parameters for methine and quaternary carbon groups by fitting to critical temperatures and saturated liquid densities of branched alkanes. Configurational-bias Monte Carlo simulations in the Gibbs ensemble were carried out to determine the vapor−liquid coexistence curves (VLCC) for six alkane isomers with four to eight carbons. Results are presented for two united-atom alkane force fields:  PRF [Poncela, et al. Mol. Phys. 1997, 91, 189] and TraPPE-UA. Standard-state specific densities for the TraPPE-UA model were studied by simulations in the isobaric−isothermal ensemble. It is found that a single set of methyl, methylene, methine, and quaternary carbon parameters g...

Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes

The alpha(V)beta(3) integrin receptor plays an important role in human tumor metastasis and tumor-induced angiogenesis. The in vivo inhibition of this receptor by antibodies or by cyclic peptides containing the RGD sequence may in the future be used to selectively suppress these diseases. Here we investigate the influence of N-methylation of the active and selective alpha(V)beta(3) antagonist cyclo(RGDfV) (L1) on biological activity. Cyclo(RGDf-N(Me)V-) (P5) was found to be even more active than L1 and is one of the most active and selective compounds in inhibiting vitronectin binding to the alpha(V)beta(3) integrin. Its high-resolution, three-dimensional structure in water was determined by NMR techniques, distance geometry calculations, and molecular dynamics calculations, providing more insight into the structure-activity relationship.

N-Methylated cyclic RGD peptides as highly active and selective alpha(V)beta(3) integrin antagonists.

The transferable potentials for phase equilibria-united atom (TraPPE-UA) force field for hydrocarbons is extended to primary, secondary, and tertiary alcohols by introducing the following (pseudo-)atoms:  common hydroxyl O and H for all alcohols, α-CH3, α-CH2, α-CH, and α-C for methanol, primary, secondary, and tertiary alcohols, respectively. In the TraPPE-UA force field, the nonbonded interactions of these sites are governed by Lennard−Jones 12−6 potentials and Coulombic interactions of fixed partial charges. The values of these partial charges were borrowed from the optimized potentials for liquid simulations-united atom (OPLS−UA) force field [Jorgensen, W. L. J. Phys. Chem. 1986, 90, 1276]. The Lennard−Jones well depth and size parameters for the new interaction sites were determined by fitting to the single-component vapor−liquid-phase equilibria of a few selected model compounds. Although the well-depth parameters for the α-carbons could be taken directly from the TraPPE-UA parameters for the corres...

Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols

Cooperative binding by aggregated mono-6-(alkylamino)-.beta.-cyclodextrins

Free radicals in lipid bilayers: new probes of lipid radical dynamics

19F NMR monitoring of a SNAr reaction on solid support

We have succeeded in constructing water-soluble receptors with sufficient specificity to overcome the tendency of organic ligands to partition into the hydrophobic interior of a phospholipid bilayer

Russell C. Petter

Papers

Cooperative binding by aggregated mono-6-(alkylamino)-.beta.-cyclodextrins

Free radicals in lipid bilayers: new probes of lipid radical dynamics

19F NMR monitoring of a SNAr reaction on solid support

Inclusion complexation by bis(cyclodextrins) in the presence of phospholipid vesicles

Synthesis of a new analog of proline