Colorimetric determination of 2,4-dinitrophenylamino groups by sodium borohydride reduction

When sodium borohydride is added to aqueous solutions of 2,4-dinitrophenylamino acids and related derivatives, an intense red color is formed. Measurement of the red color, with a 420 filter, permits the determination of such compounds in concentrations of 0.01 to 0.06 μmole per ml. with a precision to 2%. The reaction is highly specific-while 2,4-dinitroaniline will react to the test, o-, m-, and p-nitroanilines, 2,4-dinitrophenyl aryl or alkyl ethers, and 2,4-dinitrophenyl-imidazole and pyrrolidine derivatives will not. Heretofore aromatic nitro groups have been considered resistant to attack by sodium borohydride. The method, as developed, is applicable to the evaluation of the degree of substitution of protein amino groups by fluorodinitrobenzene.

Dynamics of capacitively coupled double quantum dots

We consider a double dot system of equivalent, capacitively coupled semiconducting quantum dots, each coupled to its own lead, in a regime where there are two electrons on the double dot. Employing the numerical renormalization group, we focus here on single-particle dynamics and the zero-bias conductance, considering in particular the rich range of behaviour arising as the interdot coupling is progressively increased through the strong-coupling (SC) phase, from the spin-Kondo regime, across the SU(4) point to the charge-Kondo regime, and then towards and through the quantum phase transition to a charge-ordered ( CO) phase. We first consider the two-self-energy description required to describe the broken symmetry CO phase, and implications thereof for the non-Fermi liquid nature of this phase. Numerical results for single-particle dynamics on all frequency scales are then considered, with particular emphasis on universality and scaling of low-energy dynamics throughout the SC phase. The role of symmetry breaking perturbations is also briefly discussed.

X-ray Crystallographic Analysis of the Complexes of Enoyl Acyl Carrier Protein Reductase of Plasmodium falciparum with Triclosan Variants to Elucidate the Importance of Different Functional Groups in Enzyme Inhibition

Triclosan, a well-known inhibitor of Enoyl Acyl Carrier Protein Reductase (ENR) from several pathogenic organisms, is a promising lead compound to design effective drugs. We have solved the X-ray crystal structures of Plasmodium falciparum ENR in complex with triclosan variants having different substituted and unsubstituted groups at different key functional locations. The structures revealed that 4 and 2' substituted compounds have more interactions with the protein, cofactor, and solvents when compared with triclosan. New water molecules were found to interact with some of these inhibitors. Substitution at the 2' position of triclosan caused the relocation of a conserved water molecule, leading to an additional hydrogen bond with the inhibitor. This observation can help in conserved water-based inhibitor design. 2' and 4' unsubstituted compounds showed a movement away from the hydrophobic pocket to compensate for the interactions made by the halogen groups of triclosan. This compound also makes additional interactions with the protein and cofactor which compensate for the lost interactions due to the unsubstitution at 2' and 4'. In cell culture, this inhibitor shows less potency, which indicates that the chlorines at 2' and 4' positions increase the ability of the inhibitor to cross multilayered membranes. This knowledge helps us to modify the different functional groups of triclosan to get more potent inhibitors. (C) 2010 IUBMB IUBMB Life, 62(6): 467-476.

On the compactness of isometry groups in complex analysis

We prove that the group of continuous isometries for the Kobayashi or Caratheodory metrics of a strongly convex domain in C-n is compact unless the domain is biholomorphic to the ball. A key ingredient, proved using differential geometric ideas, is that a continuous isometry between a strongly convex domain and the ball has to be biholomorphic or anti-biholomorphic. Combining this with a metric version of Pinchuk's rescaling technique gives the main result.

Thermal correlation functions of twisted quantum fields

We derive the thermal correlators for twisted quantum fields on noncommutative spacetime. We show that the thermal expectation value of the number operator is same as in commutative spacetime, but that higher correlators are sensitive to the noncommutativity parameters phi(mu nu).

Quantum Error Correction via Codes over GF(2)

It is well known that n-length stabilizer quantum error correcting codes (QECCs) can be obtained via n-length classical error correction codes (CECCs) over GF(4), that are additive and self-orthogonal with respect to the trace Hermitian inner product. But, most of the CECCs have been studied with respect to the Euclidean inner product. In this paper, it is shown that n-length stabilizer QECCs can be constructed via 371 length linear CECCs over GF(2) that are self-orthogonal with respect to the Euclidean inner product. This facilitates usage of the widely studied self-orthogonal CECCs to construct stabilizer QECCs. Moreover, classical, binary, self-orthogonal cyclic codes have been used to obtain stabilizer QECCs with guaranteed quantum error correcting capability. This is facilitated by the fact that (i) self-orthogonal, binary cyclic codes are easily identified using transform approach and (ii) for such codes lower bounds on the minimum Hamming distance are known. Several explicit codes are constructed including two pure MDS QECCs.

An ab-initio study of the proton affinity of conjugated schiff-base and related nitrogen compounds: an analysis of the triggering site of bacteriorhodopsin

The chemical groups which take part in the proton transfer reaction in bacteriorhodopsin have been studied by ab initio quantum chemical methods. The various factors such as conjugation with a linear system, electron delocalization of the guanidine type, cis-trans isomerism, geometry distortion and hydrogen bonding with charged groups can influence the properties of a given chemical group. Several systems are studied at 4-31G and STO-3G levels. Some of the Schiff-base analogues and guanidine type molecules are characterized by their molecular orbital diagrams, energy levels and the nature of charge distribution. Also, the effects of the above-mentioned factors on proton affinity are studied. It is hoped that the values thus obtained can be helpful in evaluating various structural models for proton transfer.

Geometry changes induced by negative hyperconjugative interactions involving carbonyl and thiocarbonyl groups

MNDO geometry optimizations have been carried out on a series of acyclic and cyclic unsymmetrically disubstituted carbonyl and thiocarbonyl compounds. The C=X unit shows a consistent and often sizeable tilt towards one of the substituents, following the order O > Snot, vert, similarN > C > B. Reference ab initio calculations and available experimental results support the MNDO results. The effect, which is particularly dramatic in small rings, is attributed primarily to favorable negative hyperconjugative interaction between the lone pair on X and a low lying adjacent σ* orbital. Such an interaction can lead to highly distorted structures, including perhaps to a planar molecule with an inverted sp2 carbon center.

Neel order, quantum spin liquids, and quantum criticality in two dimensions

This paper is concerned with the possibility of a direct second-order transition out of a collinear Neel phase to a paramagnetic spin liquid in two-dimensional quantum antiferromagnets. Contrary to conventional wisdom, we show that such second-order quantum transitions can potentially occur to certain spin liquid states popular in theories of the cuprates. We provide a theory of this transition and study its universal properties in an epsilon expansion. The existence of such a transition has a number of interesting implications for spin-liquid-based approaches to the underdoped cuprates. In particular it considerably clarifies existing ideas for incorporating antiferromagnetic long range order into such a spin-liquid-based approach.

Geometric quantum computation using fictitious spin-1/2 subspaces of strongly dipolar coupled nuclear spins

Geometric phases have been used in NMR to implement controlled phase shift gates for quantum-information processing, only in weakly coupled systems in which the individual spins can be identified as qubits. In this work, we implement controlled phase shift gates in strongly coupled systems by using nonadiabatic geometric phases, obtained by evolving the magnetization of fictitious spin-1/2 subspaces, over a closed loop on the Bloch sphere. The dynamical phase accumulated during the evolution of the subspaces is refocused by a spin echo pulse sequence and by setting the delay of transition selective pulses such that the evolution under the homonuclear coupling makes a complete 2 pi rotation. A detailed theoretical explanation of nonadiabatic geometric phases in NMR is given by using single transition operators. Controlled phase shift gates, two qubit Deutsch-Jozsa algorithm, and parity algorithm in a qubit-qutrit system have been implemented in various strongly dipolar coupled systems obtained by orienting the molecules in liquid crystal media.

Ab initio studies on the tri- and diphosphate fragments of adenosine triphosphate

Pyrophosphate prototypes such as methyl triphosphate and methyl diphosphate molecules in their different protonation states have been investigated at high levels of quantum chemical calculations. The optimized geometries, the thermochemistry of the hydrolysis and the molecular orbitals contributing to the high energy of these compounds have been analyzed. These investigations provide insights into the "high energy" character of ATP molecule. Further, the dependence of vibrational frequencies on the number of phosphate groups and the charged states has also been presented. These results can aid the interpretation of spectra obtained by experiments on complexes containing pyrophosphate prototypes.

Genetic Heterogeneity in Wild Isolates of Cellular Slime Mold Social Groups

This study addresses the issues of spatial distribution, dispersal, and genetic heterogeneity in social groups of the cellular slime molds (CSMs). The CSMs are soil amoebae with an unusual life cycle that consists of alternating solitary and social phases. Because the social phase involves division of labor with what appears to be an extreme form of "altruism", the CSMs raise interesting evolutionary questions regarding the origin and maintenance of sociality. Knowledge of the genetic structure of social groups in the wild is necessary for answering these questions. We confirm that CSMs are widespread in undisturbed forest soil from South India. They are dispersed over long distances via the dung of a variety of large mammals. Consistent with this mode of dispersal, most social groups in the two species examined for detailed study, Dictyostelium giganteum and Dictyostelium purpureum, are multi-clonal.

Fractional quantum Hall edge: Effect of nonlinear dispersion and edge roton

According to Wen's theory, a universal behavior of the fractional quantum Hall edge is expected at sufficiently low energies, where the dispersion of the elementary edge excitation is linear. A microscopic calculation shows that the actual dispersion is indeed linear at low energies, but deviates from linearity beyond certain energy, and also exhibits an "edge roton minimum." We determine the edge exponent from a microscopic approach, and find that the nonlinearity of the dispersion makes a surprisingly small correction to the edge exponent even at energies higher than the roton energy. We explain this insensitivity as arising from the fact that the energy at maximum spectral weight continues to show an almost linear behavior up to fairly high energies. We also study, in an effective-field theory, how interactions modify the exponent for a reconstructed edge with multiple edge modes. Relevance to experiment is discussed.