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Journal of Chemical Physics: All Topics

Journal of Chemical Physics: All Topics

Solvent smectic order parameters from solute nematic order parameters Giorgio Celebre, Giorgio Cinacchi, and Giuseppina De Luca In liquid crystals, while the second and fourth rank orientational order parameters characterizing a nematic phase can be experimentally determined via several techniques, there is no straightforward experiment rendering the positional order parameters characterizing a smectic A phase. This work ill ... [J. Chem. Phys. 129, 094509 (2008)] published Fri Sep 5, 2008. Predicting conformational entropy of bond vectors in proteins by networks of coupled rotators Anne Dhulesia, Geoffrey Bodenhausen, and Daniel Abergel In this article, a formal expression for the conformational entropy of a bond vector in a protein is derived using the networks of coupled rotators model for the description of internal dynamics. Analytical relationships between NMR order parameters and conformational entropies are derived, and the ... [J. Chem. Phys. 129, 095107 (2008)] published Fri Sep 5, 2008. Identifying critical residues in protein folding: Insights from phi-value and P[sub fold] analysis P. F. N. Faisca, R. D. M. Travasso, R. C. Ball, and E. I. Shakhnovich We apply a simulational proxy of the phi-value analysis and perform extensive mutagenesis experiments to identify the nucleating residues in the folding reactions of two small lattice Go polymers with different native geometries. Our findings show that for the more complex native fold (i.e., the one ... [J. Chem. Phys. 129, 095108 (2008)] published Fri Sep 5, 2008. Highly delocalized orbiting resonances A. Garcia-Vela The NeBr(B,v) intermolecular resonances embedded in the continuum of the v=26 vibrational manifold have been characterized. The nature of these states as long-lived, strongly overlapping orbiting resonances supported by centrifugal barriers originated in rotational excitation of Br within the comple ... [J. Chem. Phys. 129, 094307 (2008)] published Fri Sep 5, 2008. Multistep relaxation in equilibrium polymer solutions: A minimal model of relaxation in ``complex'' fluids Evgeny B. Stukalin, Jack F. Douglas, and Karl F. Freed We examine the rheological and dielectric properties of solutions of equilibrium self-assembling particles and molecules that form polydisperse chains whose average length depends on temperature and concentration (free association model). Relaxation of the self-assembling clusters proceeds by motion ... [J. Chem. Phys. 129, 094901 (2008)] published Fri Sep 5, 2008. Optical absorption spectra and monomer interaction in polymers: Investigation of exciton coupling in DNA hairpins A. L. Burin, J. A. Dickman, D. B. Uskov, C. F. F. Hebbard, and G. C. Schatz We investigate the effect of exciton coupling on the optical absorption spectra of polymer molecules under conditions of strong inhomogeneous broadening. It is shown that the dependence of the maximum in the rescaled absorption spectrum on the number of monomers is determined by their resonant excit ... [J. Chem. Phys. 129, 091102 (2008)] published Fri Sep 5, 2008. Water uptake coefficients and deliquescence of NaCl nanoparticles at atmospheric relative humidities from molecular dynamics simulations Ranjit Bahadur and Lynn M. Russell Deliquescence properties of sodium chloride are size dependent for particles smaller than 100 nm. Molecular dynamics (MD) simulations are used to determine deliquescence relative humidity (DRH) for particles in this size range by modeling idealized particles in contact with humid air. Constant humid ... [J. Chem. Phys. 129, 094508 (2008)] published Thu Sep 4, 2008. A comparison of quantum and quasiclassical statistical models for reactions of electronically excited atoms with molecular hydrogen F. J. Aoiz, T. Gonzalez-Lezana, and V. Saez Rabanos A detailed comparison of statistical models based on the quasiclassical trajectory (SQCT) and quantum mechanical (SQM) methods is presented in this work for the C(D)+H, S(D)+H, O(D)+H and N(D)+H insertion reactions. Reaction probabilities, integral (ICS) and differential (DCS) cross sections at diff ... [J. Chem. Phys. 129, 094305 (2008)] published Thu Sep 4, 2008.