The Reaction of D-Glucose With Substituted Anilines: Investigation by Carbon-13 NMR Spectroscopy

Carbon-13 NMR data are provided for a series of N-glycosyl amines and Amadori rearrangement products that were prepared by reaction of D-glucose with substituted anilines. These data demonstrate that ¹³C NMR is a useful method for characterizing the products isolated from reactions of D-glucose with amines.     

Laser control of molecular excitations in stochastic dissipative media

In the present work, ideas for controlling photochemical reactions in dissipative environments using shaped laser pulses are presented. New time-local control algorithms for the stochastic Schro?dinger equation are introduced and compared to their reduced density matrix analog. The numerical schemes rely on time-dependent targets for guiding the reaction along a preferred path. The methods are tested on the vibrational control of adsorbates at metallic surfaces and on the ultrafast electron dynamics in a strong dissipative medium. The selective excitation of the specific states is achieved with improved yield when using the new algorithms. Both methods exhibit similar convergence behavior and results compare well with those obtained using local optimal control for the reduced density matrix. The favorable scaling of the methods allows to tackle larger systems and to control photochemical reactions in dissipative media of molecules with many more degrees of freedom.     

Spatial pseudoanalytic functions arising from the factorization of linear second order elliptic operators

Biquaternionic Vekua‐type equations arising from the factorization of linear second order elliptic operators are studied. Some concepts from classical pseudoanalytic function theory are generalized onto the considered spatial case. The derivative and antiderivative of a spatial pseudoanalytic function are introduced and their applications to the second order elliptic equations are considered. Copyright © 2011 John Wiley & Sons, Ltd.     

Application of a simulation-based dynamic traffic assignment model

The evaluation of on-line intelligent transportation system (ITS) measures, such as adaptive route-guidance and traffic management systems, depends heavily on the use of faster than real time traffic simulation models. Off-line applications, such as the testing of ITS strategies and planning studies, are also best served by fast-running traffic models due to the repetitive or iterative nature of such investigations. This paper describes a simulation-based, iterative dynamic equilibrium traffic assignment model. The determination of time-dependent path flows is modeled as a master problem that is solved using the method of successive averages (MSA). The determination of path travel times for a given set of path flows is the network-loading sub-problem, which is solved using the space-time queuing approach of Mahut. This loading method has been shown to provide reasonably accurate results with very little computational effort. The model was applied to the Stockholm road network, which consists of 2100 links, 1191 nodes, 228 zones, representing and 4964 turns. The results show that this model is applicable to medium-size networks with a very reasonable computation time.     

Carbon-13 NMR spectra of Δ4(20).11- taxadiene derivatives

The ¹³C NMR spectra of a series of some Δ^4(20),11-taxadiene derivatives are reported. A detailed analysis of their assignments is presented.     

Carbon-13 nuclear magnetic resonance spectra of some heterocyclic D-homoandrostanes

The ¹³C chemical shift data of several D-homoandrostanes with heteroatoms (N,O) in the 17a-position are reported. Heteroatom effects on the shieldings of the carbons of rings C and D are discussed.     

Applications de la sonde moléculaire aux composites a teneur elevee en solides—I. Determination des temperatures de transition vitreuse et etude des phenomenes de surface

The molecular probe technique has been shown to be useful for measuring the glass transition temperature of a highly-filled composite, or of a polybutadiene prepolymer covering surfaces of varying types. The measured Tg of 193°K is independent of the curing stage as well as of the nature of functional groups. Transitions between 349 and 364°K were detected in a Fe₂O₃-containing composite, showing the general applicability of the technique. Studies of the slope of the curve relating the logarithm of the specific retention volume to the reciprocal of the absolute temperature can lead to useful information concerning the orientation of the polybutadiene prepolymer at the polymer-solid interface.     

A two model receptor system of the alpha1D adrenergic receptor to describe interactions with epinephrine and BMY7378

In this study, we have developed a two receptor model system to describe the R and R states of G-protein coupled receptors, specifically the alpha(1D) adrenergic receptor. The two models interact with agonist (epinephrine) and antagonist (BMY7378) differently. The active model has increased interactions with epinephrine. The inactive model has increased interactions with BMY7378. We also explored the protonation state of the ligands. When the most basic amine was protonated, we found increased hydrogen bonding and increased aromatic interactions. Protonated epinephrine hydrogen bonds with Asp176 and has aromatic residues Trp172, Trp235, Trp361, and Phe388 within 3 Angstroms. Protonated BMY7378 hydrogen bonds with Trp172 and Lys236 and has aromatic residues Trp172, Trp254, Phe364, Phe384, and Phe388 within 3 Angstroms. We conclude that the two model system is required to represent the two states of the receptor and that protonation of the ligand is also critical.