Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet

Vibrational structure in the near-UV circular dichroism (CD) spectra of proteins is an important source of information on protein conformation and can be exploited to study structure and folding. A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper interpretation and insights into biophysical and simulation studies of protein dynamics and folding. We have developed new models of the aromatic side chain chromophores toluene, p-cresol and 3-methylindole, which incorporate ab initio calculations of the Franck-Condon effect into first principles calculations of CD using an exciton approach. The near-UV CD spectra of 40 proteins are calculated with the new parameter set and the correlation between the computed and the experimental intensity from 270 to 290 nm is much improved. The contribution of individual chromophores to the CD spectra has been calculated for several mutants and in many cases helps rationalize changes in their experimental spectra. Considering conformational flexibility by using families of NMR structures leads to further improvements for some proteins and illustrates an informative level of sensitivity to side chain conformation. In several cases, the near-UV CD calculations can distinguish the native protein structure from a set of computer-generated misfolded decoy structures

Bose-Einstein correlations in deep inelastic e p scattering at HERA

Two-particle correlations in invariant mass are studied separately for like-sign and unlike-sign charged particles produced in deep inelastic positron-proton scattering in a new kinematical domain. The data were taken with the H1 detector at the HERA storage ring in 1994, in which 27.5 GeV positrons collided with 820 GeV protons at a centre of mass energy sqrt{s}=300 GeV. The observed enhancement of the like-sign correlations at low invariant masses is related to the dimensions of the hadronic source. The data are compared to different QCD models where the hadronization is performed with the string-fragmentation model. Results are presented for the first time separately for diffractive and non-diffractive scattering, in domains of four-momentum transfer, Bjorken-x, and hadronic center of mass energy, and in intervals of charged particle multiplicity. The observed source radii do not differ strongly from those measured in lower energy lepton-nucleon inelastic scattering, and e^+e^- annihilation.Comment: 36 pages, 10 Figure

Photoproduction of K"0 and #LAMBDA# at HERA and a comparison with deep inelastic scattering

Inclusive K"0 and #LAMBDA# photoproduction has been investigated at HERA with the H1 detector at an average photon-proton center of mass energy of 200 GeV in the transverse momentum range 0.5 < p_t < 5 GeV. The production rates as a function of p_t and center of mass rapidity are compared to those obtained in deep inelastic scattering at left angle Q"2 right angle = 23 GeV"2. A similar comparison is made of the rapidity spectra of charged particles. The rate of strangeness photoproduction is compared with pp measurements. The observations are also compared with next-to-leading order QCD calculations and the predictions of a Monte Carlo model. (orig.)SIGLEAvailable from FIZ Karlsruhe / FIZ - Fachinformationszzentrum Karlsruhe / TIB - Technische InformationsbibliothekDEGerman