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Title: Comparing the determinants of K+/Na+ selectivity in K-channels and Valinomycin - An ab initio study.

Abstract

Abstract not provided.

Authors:
; ;
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1266899
Report Number(s):
SAND2007-2193C
526869
DOE Contract Number:
AC04-94AL85000
Resource Type:
Conference
Resource Relation:
Conference: Proposed for presentation at the Biophysical Society Meeting held March 3-7, 2007 in Baltimore, MD.
Country of Publication:
United States
Language:
English

Citation Formats

Varma, Sameer, Rempe, Susan, and Sabo, Dubravko. Comparing the determinants of K+/Na+ selectivity in K-channels and Valinomycin - An ab initio study.. United States: N. p., 2007. Web.
Varma, Sameer, Rempe, Susan, & Sabo, Dubravko. Comparing the determinants of K+/Na+ selectivity in K-channels and Valinomycin - An ab initio study.. United States.
Varma, Sameer, Rempe, Susan, and Sabo, Dubravko. Sun . "Comparing the determinants of K+/Na+ selectivity in K-channels and Valinomycin - An ab initio study.". United States. doi:. https://www.osti.gov/servlets/purl/1266899.
@article{osti_1266899,
title = {Comparing the determinants of K+/Na+ selectivity in K-channels and Valinomycin - An ab initio study.},
author = {Varma, Sameer and Rempe, Susan and Sabo, Dubravko},
abstractNote = {Abstract not provided.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun Apr 01 00:00:00 EDT 2007},
month = {Sun Apr 01 00:00:00 EDT 2007}
}

Conference:
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  • Codeposition of Na and K atoms with carbon monoxide molecules in solid argon shows a low reactivity in absence of photoexcitation. The IR spectra do not present evidence for formation of M-CO 1:1 pairs or monoatomic polycarbonyl complexes as observed with lithium. UV, visible, or near-IR light induces formation of true chemical bonds between carbonyl groups such as MC/sub 2/O, M/sub 2/C/sub 2/O/sub 2/, M/sub 3/C/sub 3/O/sub 3/, and, presumably, M/sub 2/C/sub 4/O/sub 4/ products. The discrepancies observed here with respect to lithium are rationalized by ab initio calculations of the electronic structures, equilibrium geometries, and spectral properties done onmore » the simplest aggregates: NaCO, NaC/sub 2/O/sub 2/, and Na/sub 2/C/sub 2/O/sub 2/, which show very little alteration of the CO bond with respect to carbon monoxide in the ground state of the Na-CO pair but multiple bond formation in the two latter species.« less
  • The selectivity of the {alpha} C-Cl and {beta} C-Br bond fissions upon n{yields}{pi}* excitation of bromoacetyl chloride has been investigated with combined nonadiabatic Rice-Ramsperger-Kassel-Marcus theory and ab initio molecular dynamics calculations, which are based on the potential energy profiles calculated with the complete active space self-consistent field and multireference configuration interaction methods. The Zhu-Nakamura [J. Chem. Phys. 101, 10630 (1994); 102, 7448 (1995)] theory is chosen to calculate the nonadiabatic hopping probability. It is found that nonadiabatic effect plays an important role in determining selective dissociations of the C-Cl and C-Br bonds. The calculated rate constants are close to thosemore » from experimentally inferred values, but the branching ratio of the {alpha} C-Cl and {beta} C-Br bond fissions is different from the experimental findings. The direct molecular dynamics calculations predict that fission of the C-Cl bond occurs on a time scale of picoseconds and cleavage of the {beta} C-Br bond proceeds with less probability within the same period. This reveals that the initial relaxation dynamics is probably another important factor that influences the selectivity of the C-Cl and C-Br bond fissions in photodissociation of BrCH{sub 2}COCl at 248 nm.« less
  • The relevant interstate b{sup 3}II, A{sup 1}{Sigma}{sup +}, c{sup 3}{Sigma}{sup +}, and B{sup 1}II spin-orbit induced matrix elements, arising from the Ma (3{sup 2}S) K (4{sup 2}P{sub j}) manifold are treated within the full microscopic Breit-Pauli approximation based on ab initio configuration interaction (CI) wave functions. The determination of these couplings as a function of the internuclear distance of NaK should permit a full treatment of the fine-structure branching ratio K{asterisk}(4{sup 2}P{sub 1/2}(D{sub 1}))/K{asterisk}(4{sup 2}P{sub 3/2}(D{sub 2})) in manifold-meditated photodissociation and in the treatment of interstate perturbations.