The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds

We extend the effective fragment molecular orbital method (EFMO) into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab initio electronic structure methods for polypeptides including proteins. Errors in energy for RHF and MP2 are within 2 kcal/mol for neutral polypeptides and 6 kcal/mol for charged polypeptides similar to FMO but obtained two to five times faster. For proteins, the errors are also within a few kcal/mol of the FMO results. We developed both the RHF and MP2 gradient for EFMO. Compared to ab initio, the EFMO optimized structures had an RMSD of 0.40 and 0.44 {\AA} for RHF and MP2, respectively.Comment: Revised manuscrip

New high order relations between physical observables in perturbative QCD

We exploit the fact that within massless perturbative QCD the same Green's function determines the hadronic contribution to the $\tau$ decay width and the moments of the $e^+e^-$ cross section. This allows one to obtain relations between physical observables in the two processes up to an unprecedented high order of perturbative QCD. A precision measurement of the $\tau$ decay width allows one then to predict the first few moments of the spectral density in $e^+e^-$ annihilations integrated up to $s\sim m_\tau^2$ with high accuracy. The proposed tests are in reach of present experimental capabilities.Comment: 7 pages, Latex, no figure

Experimental study of the decay PHI(1020)--->ETA+GAMMA in multi-photon final state

In the SND experiment at VEPP-2M e^+e^- collider the phi(1020) ---> eta+gamma ---> 3pi^0+gamma decay was studied. The branching ratio B(phi--->eta+gamma) = (1.246 +- 0.025 +- 0.057)% was measured.Comment: 4 pages, 1 figure, 1 table, Submitted to JETP Let

Study of γπ→ππ\gamma\pi \to \pi\pi below 1 GeV using Integral Equation Approach

The scattering of $\gamma \pi \to \pi \pi$ is studied using the axial anomaly, elastic unitarity, analyticity and crossing symmetry. Using the technique to derive the Roy's equation, an integral equation for the P-wave amplitude is obtained in terms of the strong P-wave pion pion phase shifts. Its solution is obtained numerically by an iteration procedure using the starting point as the solution of the integral equation of the Muskelshsvilli-Omnes type. It is, however, ambiguous and depends sensitively on the second derivative of the P-wave amplitude at $s=m_\pi^2$ which cannot directly be measured.Comment: 26 pages, 10 figure

Formalism for dilepton production via virtual photon bremsstrahlung in hadronic reactions

We derive a set of new formulas for various distributions in dilepton production via virtual photon bremsstrahlung from pseudoscalar mesons and unpolarized spin-one-half fermions. These formulas correspond to the leading and sub-leading terms in the Low-Burnett-Kroll expansion for real photon bremsstrahlung. The relation of our leading-term formulas to previous works is also shown. Existing formulas are examined in the light of Lorentz covariance and gauge invariance. Numerical comparison is made in a simple example, where an "exact" formula and real photon data exist. The results reveal large discrepancies among different bremsstrahlung formulas. Of all the leading-term bremsstrahlung formulas, the one derived in this work agrees best with the exact formula. The issues of M_T-scaling and event generators are also addressed.Comment: 37 pages, RevTeX, epsf.sty, 10 embedded figure

Extracting Br(omega->pi^+ pi^-) from the Time-like Pion Form-factor

We extract the G-parity-violating branching ratio Br(omega->pi^+ pi^-) from the effective rho-omega mixing matrix element Pi_{rho omega}(s), determined from e^+e^- -> pi^+ pi^- data. The omega->pi^+ pi^- partial width can be determined either from the time-like pion form factor or through the constraint that the mixed physical propagator D_{rho omega}^{mu nu}(s) possesses no poles. The two procedures are inequivalent in practice, and we show why the first is preferred, to find finally Br(omega->pi^+ pi^-) = 1.9 +/- 0.3%.Comment: 12 pages (published version

Study of Δ(1232)\Delta(1232) isobar electroproduction at VEPP-2M e+e−e^+e^- collider

Results from the Spherical Nonmagnetic Detector (SND) on $\Delta (1232)$ isobar electroproduction in the collisions of beam electrons (positrons) and residual gas nuclei in the VEPP-2M $e^+e^-$ collider are presented. On the basis of the obtained data the expected counting rate of this process in future high luminosity $e^+e^-$ colliders (~$\phi$-, $c$-$\tau$- and $b$-factories) was estimated.Comment: 7 pages LATEX and 3 figure

Calculation of αˉQ.E.D.\bar{\alpha}_{\rm Q.E.D.} on the Z

We perform a new, detailed calculation of the hadronic contributions to the running electromagnetic coupling, $\bar{\alpha}$, defined on the Z particle (91 GeV). We find for the hadronic contribution, including radiative corrections, 10^5\times \deltav_{\rm had.}\alpha(M_Z^2)= 2740\pm12, or, excluding the top quark contribution, 10^5\times \deltav_{\rm had.}\alpha^{(5)}(M_Z^2)= 2747\pm12. Adding the pure QED corrections we get a value for the running electromagnetic coupling of $$\bar{\alpha}_{\rm Q.E.D.}(M_Z^2)= {{1}\over{128.965\pm0.017}}.$$Comment: Version to appear in Phys. Rev. D. Plain TeX fil

Study of the process e+e−→π+π−π0e^+e^- \to \pi^+\pi^-\pi^0 in the energy region s\sqrt[]{s} below 0.98 GeV

The cross section of the process $e^+e^-\to \pi^+\pi^-\pi^0$ was measured in the Spherical Neutral Detector (SND) experiment at the VEPP-2M collider in the energy region $\sqrt[]{s}$ below 980 MeV. This measurement was based on about $1.2 \times 10^6$ selected events. The obtained cross section was analyzed together with the SND and DM2 data in the energy region $\sqrt[]{s}$ up to 2 GeV. The $\omega$-meson parameters: $m_\omega=782.79\pm 0.08\pm 0.09$ MeV, $\Gamma_\omega=8.68\pm 0.04\pm 0.15$ MeV and $\sigma(\omega\to 3\pi)=1615\pm 9\pm 57$ nb were obtained. It was found that the experimental data cannot be described by a sum of only $\omega$, $\phi$, $\omega^\prime$ and $\omega^{\prime\prime}$ resonances contributions. This can be interpreted as a manifestation of $\rho\to 3\pi$ decay, suppressed by $G$-parity, with relative probability $B(\rho\to 3\pi) = (1.01\pm^{0.54}_{0.36}\pm 0.034) \times 10^{-4}$.Comment: 41 pages REVTEX and 34 figure

The Isoelectric Region of Proteins: A Systematic Analysis

Background: Binding of proteins in ion exchange chromatography is dominated by electrostatic interactions and can be tuned by adjusting pH and ionic strength of the solvent. Therefore, the isoelectric region (IER), the pH region of almost zero charge near the pI, has been used to predict the binding properties of proteins. Principal findings: Usually the IER is small and binding and elution is carried out at pH values near to the pI. However, some proteins with an extended IER have been shown to bind and elute far away from its pI. To analyze factors that mediate the size of the IER and to identify proteins with an extended IER, two protein families consisting of more than 7000 proteins were systematically investigated. Most proteins were found to have a small IER and thus are expected to bind or elute near to their pI, while only a small fraction of less than 2 % had a large IER. Conclusions: Only four factors, the number of histidines, the pI, the number of titratable amino acids and the ratio of acidic to basic residues, are sufficient to reliably classify proteins by their IER based on their sequence only, and thus to predict their binding and elution behaviour in ion exchange chromatography