Rational design of a (S)-selective-transaminase for asymmetric synthesis of (1S)-1-(1,1′-biphenyl-2-yl)ethanamine

Amine transaminases offer an environmentally sustainable synthesis route for the production of pure chiral amines. However, their catalytic efficiency toward bulky ketone substrates is greatly limited by steric hindrance and therefore presents a great challenge for industrial synthetic applications. We hereby report an example of rational transaminase enzyme design to help alleviate these challenges. Starting from the Vibrio fluvialis amine transaminase that has no detectable catalytic activity toward the bulky aromatic ketone 2-acetylbiphenyl, we employed a rational design strategy combining in silico and in vitro studies to engineer the transaminase enzyme with a minimal number of mutations, achieving an high catalytic activity and high enantioselectivity. We found that, by introducing two mutations W57G/R415A, detectable enzyme activity was achieved. The rationally designed variant, W57F/R88H/V153S/K163F/I259M/R415A/V422A, showed an improvement in reaction rate by more than 1716-fold toward the bulky ketone under study, producing the corresponding enantiomeric pure (S)-amine (enantiomeric excess (ee) value of >99%)

CP violation in Bd,s→l+l−B_{d,s} \to l^+l^- in the model III 2HDM

We have calculated the Wilson coefficients $C_{10}, C_{Q_i}$ (i=1,2) in the $\bar{MS}$ renormalization scheme in the model III 2HDM. Using the obtained Wilson coefficients, we have analyzed the CP violation in decays $B^0_q\to l^+l^-$ (q=d,s) in the model. The CP asymmetry, $A_{CP}$, depends on the parameters of models and $A_{CP}$ in $B_d\to l^+l^-$ can be as large as 40% and 35% for $l=\tau$ and $l=\mu$ respectively. It can reach 4% for $B^0_s$ decays. Because in SM CP violation is smaller than or equal to O($10^{-3}$) which is unobservably small, an observation of CP asymmetry in the decays $B^0_q \to l^+l^- (q=d,s)$ would unambiguously signal the existence of new physics.Comment: revtex4, 16 pages, 7 figure

B→KB\to K Transition Form Factor up to O(1/mb2){\cal O}(1/m^2_b) within the kTk_T Factorization Approach

In the paper, we apply the $k_T$ factorization approach to deal with the $B\to K$ transition form factor $F^{B\to K}_{+,0}(q^2)$ in the large recoil regions. The B-meson wave functions $\Psi_B$ and $\bar\Psi_B$ that include the three-particle Fock states' contributions are adopted to give a consistent PQCD analysis of the form factor up to ${\cal O} (1/m^2_b)$. It has been found that both the wave functions $\Psi_B$ and $\bar\Psi_B$ can give sizable contributions to the form factor and should be kept for a better understanding of the $B$ meson decays. Then the contributions from different twist structures of the kaon wavefunction are discussed, including the $SU_f(3)$-breaking effects. A sizable contribution from the twist-3 wave function $\Psi_p$ is found, whose model dependence is discussed by taking two group of parameters that are determined by different distribution amplitude moments obtained in the literature. It is also shown that $F^{B\to K}_{+,0}(0)=0.30\pm0.04$ and $[F^{B\to K}_{+,0}(0)/F^{B\to \pi}_{+,0}(0)]=1.13\pm0.02$, which are more reasonable and consistent with the light-cone sum rule results in the large recoil regions.Comment: 22 pages and 6 figure

Size and shape analysis of error-prone shape data

We consider the problem of comparing sizes and shapes of objects when landmark data are prone to measurement error. We show that naive implementation of ordinary Procrustes analysis that ignores measurement error can compromise inference. To account for measurement error, we propose the conditional score method for matching configurations, which guarantees consistent inference under mild model assumptions. The effects of measurement error on inference from naive Procrustes analysis and the performance of the proposed method are illustrated via simulation and application in three real data examples. Supplementary materials for this article are available online

Deconfinement Transition for Quarks on a Line

We examine the statistical mechanics of a 1-dimensional gas of both adjoint and fundamental representation quarks which interact with each other through 1+1-dimensional U(N) gauge fields. Using large-N expansion we show that, when the density of fundamental quarks is small, there is a first order phase transition at a critical temperature and adjoint quark density which can be interpreted as deconfinement. When the fundamental quark density is comparable to the adjoint quark density, the phase transition becomes a third order one. We formulate a way to distinguish the phases by considering the expectation values of high winding number Polyakov loop operators.Comment: Reported problems with figures fixed; 38 pages, LaTeX, 5 figures, epsfi

Phase transitions in geometrothermodynamics

Using the formalism of geometrothermodynamics, we investigate the geometric properties of the equilibrium manifold for diverse thermodynamic systems. Starting from Legendre invariant metrics of the phase manifold, we derive thermodynamic metrics for the equilibrium manifold whose curvature becomes singular at those points where phase transitions of first and second order occur. We conclude that the thermodynamic curvature of the equilibrium manifold, as defined in geometrothermodynamics, can be used as a measure of thermodynamic interaction in diverse systems with two and three thermodynamic degrees of freedom

Regularization Independent Analysis of the Origin of Two Loop Contributions to N=1 Super Yang-Mills Beta Function

We present a both ultraviolet and infrared regularization independent analysis in a symmetry preserving framework for the N=1 Super Yang-Mills beta function to two loop order. We show explicitly that off-shell infrared divergences as well as the overall two loop ultraviolet divergence cancel out whilst the beta function receives contributions of infrared modes.Comment: 7 pages, 2 figures, typos correcte

High-resolution x-ray study of the nematic - smectic-A and smectic-A - smectic-C transitions in 8barS5-aerosil gels

The effects of dispersed aerosil nanoparticles on two of the phase transitions of the thermotropic liquid crystal material 4-n-pentylphenylthiol-4'-n-octyloxybenzoate 8barS5 have been studied using high-resolution x-ray diffraction techniques. The aerosils hydrogen bond together to form a gel which imposes a weak quenched disorder on the liquid crystal. The smectic-A fluctuations are well characterized by a two-component line shape representing thermal and random-field contributions. An elaboration on this line shape is required to describe the fluctuations in the smectic-C phase; specifically the effect of the tilt on the wave-vector dependence of the thermal fluctuations must be explicitly taken into account. Both the magnitude and the temperature dependence of the smectic-C tilt order parameter are observed to be unaffected by the disorder. This may be a consequence of the large bare smectic correlation length in the direction of modulation for this transition. These results show that the understanding developed for the nematic to smectic-A transition for octylcyanobiphenyl (8CB) and octyloxycyanobiphenyl (8OCB) liquid crystals with quenched disorder can be extended to quite different materials and transitions.Comment: 7 pages, 8 figure

The Free Quon Gas Suffers Gibbs' Paradox

We consider the Statistical Mechanics of systems of particles satisfying the $q$-commutation relations recently proposed by Greenberg and others. We show that although the commutation relations approach Bose (resp.\ Fermi) relations for $q\to1$ (resp.\ $q\to-1$), the partition functions of free gases are independent of $q$ in the range $-1<q<1$. The partition functions exhibit Gibbs' Paradox in the same way as a classical gas without a correction factor $1/N!$ for the statistical weight of the $N$-particle phase space, i.e.\ the Statistical Mechanics does not describe a material for which entropy, free energy, and particle number are extensive thermodynamical quantities.Comment: number-of-pages, LaTeX with REVTE

The Quark-Hadron Phase Transition, QCD Lattice Calculations and Inhomogeneous Big-Bang Nucleosynthesis

We review recent lattice QCD results for the surface tension at the finite temperature quark-hadron phase transition and discuss their implications on the possible scale of inhomogeneities. In the quenched approximation the average distance between nucleating centers is smaller than the diffusion length of a protron, so that inhomogeneities are washed out by the time nucleosynthesis sets in. Consequently the baryon density fluctuations formed by a QCD phase transition in the early universe cannot significantly affect standard big-bang nucleosynthesis calculations and certainly cannot allow baryons to close the universe. At present lattice results are inconclusive when dynamical fermions are included.Comment: 8 pages, LaTe