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Chemistry

Theoretical chemistry and modeling

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Displaying 176 - 194 of 194

Reversible Proton Transfer Dynamics in Bacteriorhodopsin

August 20, 2004
Author(s)
Y. S. Lee, Morris Krauss
Proton transfer in bacteriorhodopsin from the cytoplasm to the extracellular side is initiated from protonated asp96 in the cytoplasmic region towards the deprotonated Schiff base. This occurs in the transition from the photocycle late M state to the N

Detection Limit of Isotope Dilution Mass Spectrometry

August 1, 2002
Author(s)
Lee L. Yu, John D. Fassett, William F. Guthrie
The detection limit is an important figure of merit for evaluating instrumentation and analytical methods. While the detection limit for techniques using linear calibration functions has been studied extensively, this fundamental metric has rarely been

Ab Initio Structure of the Active Site of Phosphotriesterase

February 1, 2001
Author(s)
Morris Krauss
This research exploits two recent developments to obtain a fundamental understanding of the metalloenzyme active site using the bi-metallic enzyme phosphotriesterase as an example of this class. First, is the theoretical prediction that the structure and

CASSCF Investigation of Electronic Excited States of 2-Aminopurine

January 11, 2001
Author(s)
E L. Rachofsky, J B. Ross, Morris Krauss, R Osman
2-aminopurine is a highly fluorescent analog of adenine that can be incorporated synthetically into DNA with little perturbation of the native double-helical structure. The sensitive dependence of the quantum yield of this fluorophore on nucleic acid

Escherynes: Belt-Shaped Carbon Allotropes

January 1, 2001
Author(s)
Ernesto Estrada, Yamil Simon
The discoveries of fullerenes, carbon nanotubes and graphene have increased dramatically the research interests on all-carbon materials. Carbon-based materials have found applications in nanotechnology, material sciences, electronics, optic and

Gradient Search Method for Orbital-Dependent Density-Functional Calculations

December 15, 2000
Author(s)
R Hyman, Mark D. Stiles, A Zangwill
We describe a gradient search method appropriate for electronic structure problems where the energy functionals are explicitly orbital-dependent. The ground state is found by minimizing the total energy with respect to the scalar and vector potentials that

Spectroscopy of 2-aminopurine: An MCSCF Study

December 1, 1998
Author(s)
E L. Rachofsky, J B. Ross, Morris Krauss, R Osman
2-aminopurine (2AP) is a highly fluorescent isomer of adenine that can be incorporated into DNA as a probe of structure, dynamics, and protein-DNA interactions. Interpretation of the fluorescence of 2AP in DNA requires a model of the electronic structure

Microchemical and Molecular Dating

March 1, 1989
Author(s)
Lloyd A. Currie, T. W. Stafford, A. E. Sheffield, George A. Klouda, Stephen A. Wise, Robert A. Fletcher, D. J. Donahue, A.J.T. Jull, T. W. Linick
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