Efficient and precise solvation free energies via alchemical adiabatic molecular dynamics

A new molecular dynamics method for calculating free energies associated with transformations of the thermodynamic state or chemical composition of a system (also known as alchemical transformations) is presented. The new method extends the adiabatic dynamics approach recently introduced by Rosso et al. [J. Chem. Phys. 116, 4389 (2002)] and is based on the use of an additional degree of freedom, lambda, that is used as a switching parameter between the potential energy functions that characterize the two states. In the new method, the coupling parameter lambda is introduced as a fictitious dynamical variable in the Hamiltonian, and a system of switching functions is employed that leads to a barrier in the lambda free energy profile between the relevant thermodynamic end points. The presence of such a barrier, therefore, enhances sampling in the end point (lambda = 0 and lambda = 1) regions which are most important for computing relevant free energy differences. In order to ensure efficient barrier crossing, a high temperature T(lambda) is assigned to lambda and a fictitious mass m(lambda) is introduced as a means of creating an adiabatic separation between lambda and the rest of the system. Under these conditions, it is shown that the lambda free energy profile can be directly computed from the adiabatic probability distribution function of lambda without any postprocessing or unbiasing of the output data. The new method is illustrated on two model problems and in the calculation of the solvation free energy of amino acid side-chain analogs in TIP3P water. Comparisons to previous work using thermodynamic integration and free energy perturbation show that the new lambda adiabatic free energy dynamics method results in very precise free energy calculations using significantly shorter trajectories.     

Measurements of branching fractions, polarizations, and direct CP-violation asymmetries in B-->rhoK* and B-->f0(980)K* decays

We report searches for B-meson decays to the charmless final states rhoK* and f0(980)K* with a sample of 232x10(6) BB pairs collected with the BABAR detector at the PEP-II e+e- collider. We measure in units of 10(-6) the following branching fractions, where the first error quoted is statistical and the second systematic, or upper limits are given at the 90% confidence level: B(B+-->rho0K*+)<6.1, B(B+-->rho+K*0)=9.6+/-1.7+/-1.5, B(B0-->rho-K*+)<12.0, B(B0-->rho0K*0)=5.6+/-0.9+/-1.3, B(B+-->f0(980)K*+)=5.2+/-1.2+/-0.5, and B(B0-->f0(980)K*0)<4.3. For the significant modes, we also measure the fraction of longitudinal polarization and the charge asymmetry: fL(B+-->rho+K*0)=0.52+/-0.10+/-0.04, fL(B0-->rho0K*0)=0.57+/-0.09+/-0.08, ACP(B+-->rho+K*0)=-0.01+/-0.16+/-0.02, ACP(B0-->rho0K*0)=0.09+/-0.19+/-0.02, and ACP(B+-->f0(980)K*+)=-0.34+/-0.21+/-0.03.     

Algebraic structure in a family of Nim-like arrays

We study aspects of the algebraic structure shared by a certain family of recursively generated arrays related to the operation of Nim-addition. We first observe that each individual array represents a countably infinite, commutative loop (in the sense of quasigroups). We then prove that each loop in the family is monogenic (generated by a single element in a non-associative fashion), and use this to determine all loop homomorphisms between members of the family.     

Observation of Upsilon(4S) decays to pi(+)pi(-)Upsilon(1S) and pi(+)pi(-)Upsilon(2S)

Observation of Upsilon(4S) decays to pi(+)pi(-)C and pi(+)pi(-)Upsilon(2S)We present the first measurement of Upsilon(4S) decays to pi(+)pi(-)Upsilon(1S) based on a sample of 230 x 106(4S) mesons collected with the BABAR detector. We measure the product branching fractions Beta(Upsilon(4S) --> pi(+)pi(-)Upsilon(1S)) x BetaUpsilon(1S) --> mu(+)mu(-) = (2.23 +/- 0.25(stat) +/- 0.27(syst))x 10(-6) and Beta(Upsilon(4S) --> pi(+)pi(-)Upsilon(2S) x Beta(Upsilon(2S) --> mu(+)mu(-))=(1.69 +/-0.26(stat) +/- 0.20(syst)) x 10(-)6, from which we derive the partial widths Gamma(Upsilon(4S) --> pi(+)pi(-)Upsilon(1S))=(1.8 +/-0.4) keV and Gamma(Upsilon(4S) --> pi(+)pi(-)Upsilon(2S))=(2.7 +/- 0.8) keV.     

Photocatalytic Difunctionalization of Vinyl Ureas by Radical Addition Polar Truce–Smiles Rearrangement Cascades

We report tandem alkyl-arylations and phosphonyl-arylations of vinyl ureas by way of a photocatalytic radical-polar crossover mechanism. Addition of photoredox-generated radicals to the alkene forms a new C−C or C−P bond and generates a product radical adjacent to the urea function. Reductive termination of the photocatalytic cycle generates an anion that undergoes a polar Truce–Smiles rearrangement, forming a C−C bond. The reaction is successful with a range of α-fluorinated alkyl sodium sulfinate salts and diarylphosphine oxides as radical precursors, and the conformationally accelerated Truce–Smiles rearrangement is not restricted by the electronic nature of the migrating aromatic ring. Formally the reaction constitutes an α,β-difuctionalisation of a carbon–carbon double bond, and proceeds under mild conditions with visible light and a readily available organic photocatalyst. The products are α,α-diaryl alkylureas typically functionalized with F or P substituents that may be readily converted into α,α-diaryl alkylamines.     

Observation of the decay B-->J/psietaK and search for X(3872)-->J/psieta

We report the observation of the B meson decay B+/- -->J/psietaK+/- and evidence for the decay B0-->J/psietaK0S, using 90 x 10(6) BB; events collected at the Upsilon(4S) resonance with the BABAR detector at the SLAC PEP-II e+e- asymmetric-energy storage ring. We obtain branching fractions of B(B+/- -->J/psietaK+/-) = [10.8 +/- 2.3(stat) +/- 2.4(syst)] x 10(-5) and B(B0-->J/psietaK0S) = [8.4 +/- 2.6(stat) +/- 2.7(syst)] x 10(-5). We search for the new narrow mass state, the X(3872), recently reported by the Belle Collaboration, in the decay B+/- -->X(3872)K+/-,X(3872)-->J/psieta and determine an upper limit of B[B +/- -->X(3872)K+/- -->J/psietaK+/-] < 7.7 x 10(-6) at 90% confidence level.     

Measurement of CP-violating asymmetries in B0 decays to CP eigenstates

We present measurements of time-dependent CP-violating asymmetries in neutral B decays to several CP eigenstates. The measurement uses a data sample of 23x10(6) Upsilon(4S)-->BbarB decays collected by the BABAR detector at the PEP-II asymmetric B Factory at SLAC. In this sample, we find events in which one neutral B meson is fully reconstructed in a CP eigenstate containing charmonium and the flavor of the other neutral B meson is determined from its decay products. The amplitude of the CP-violating asymmetry, which in the standard model is proportional to sin2beta, is derived from the decay time distributions in such events. The result is sin2beta = 0.34+/-0.20 (stat)+/-0.05 (syst).     

Measurements of branching fractions and CP-violating asymmetries in B0-->rho(+/-)h(-/+) decays

We present measurements of branching fractions and CP-violating asymmetries in B0-->rho(+/-)pi(-/+) and B0-->rho-K+ decays. The results are obtained from a data sample of 88.9 x 10(6) Upsilon(4S)-->BB decays collected with the BABAR detector at the SLAC PEP-II asymmetric-energy B Factory. From a time-dependent maximum likelihood fit we measure the branching fractions B(B0-->rho(+/-)pi(-/+))=[22.6+/-1.8 (stat)+/-2.2 (syst)]x10(-6) and B(B0-->rho-K+)=(7.3 -1.2( +1.3)+/-1.3)x10(-6), and the CP-violating charge asymmetries A(rhopi)(CP)=-0.18+/-0.08+/-0.03 and A(rhoK)(CP)=0.28+/-0.17+/-0.08, the direct CP violation parameter C(rhopi)=0.36+/-0.18+/-0.04 and the mixing-induced CP violation parameter S(rhopi)=0.19+/-0.24+/-0.03, and the dilution parameters DeltaC(rhopi)=0.28 -0.19( +0.18)+/-0.04 and DeltaS(rhopi)=0.15+/-0.25+/-0.03.     

Measurement of branching fractions and charge asymmetries in B decays to an eta meson and a K* meson

We present measurements of branching fractions and charge asymmetries for the decays B-->etaK*, where K* indicates a spin 0, 1, or 2 Kpi system. The data sample corresponds to 344x10(6) BB pairs collected with the BABAR detector at the PEP-II asymmetric-energy e+ e- collider at SLAC. We measure the branching fractions (in units of 10(-6): B(B0-->etaK*0(892))=16.5+/-1.1+/-0.8, B(B+-->etaK*+(892))=18.9+/-1.8+/-1.3, B(B0-->eta(Kpi)0*0)=11.0+/-1.6+/-1.5, B(B+-->eta(Kpi)0*+)=18.2+/-2.6+/-2.6, B(B0-->etaK2*0(1430))=9.6+/-1.8+/-1.1, and B(B+-->etaK2*+(1430))=9.1+/-2.7+/-1.4. We also determine the charge asymmetries for all decay modes.