All Department Publications

Found 7 results
Author Title Type [ Year(Asc)]
Filters: Author is Elstner, M.  [Clear All Filters]
2008
Phatak P, Ghosh N, Yu HB, Cui Q, Elstner M. Amino acids with an intermolecular proton bond as proton storage site in bacteriorhodopsin. Proceedings of the National Academy of Sciences of the United States of America. 2008;105:19672-19677.
Yang Y, Yu HB, York D, Elstner M, Cui Q. Description of Phosphate Hydrolysis Reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) Theory. 1. Parameterization. Journal of Chemical Theory and Computation. 2008;4:2067-2084.
2006
Cui Q, Elstner M, Karplus M. A theoretical analysis of the proton and hydride transfer in liver alcohol dehydrogenase (LADH). Journal of Physical Chemistry B. 2006;110:548-563.
König PH, Ghosh N, Hoffmann M, Elstner M, Tajkhorshid E, Frauenheim T, Cui Q. Toward theoretical analysis of long-range proton transfer kinetics in biomolecular pumps. J Phys Chem A. 2006;110(2):548-63.
2003
Elstner M, Cui Q, Munih P, Kaxiras E, Frauenheim T, Karplus M. Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: applications to structural and energetic analysis. J Comput Chem. 2003;24:565-81.
2002
Cui Q, Elstner M, Karplus M. {A theoretical analysis of the proton and hydride transfer in liver alcohol dehydrogenase (ladh)}. J. Phys. Chem. B. 2002;106:2721–2740.
2001
Cui Q, Elstner M, Kaxiras E, Frauenheim T, Karplus M. A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method. Journal of Physical Chemistry B. 2001;105:569-585.

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