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Dr Matthias Stein
Scientific Publications
2008
A. Weidemann, S. Richter, M. Stein, S. Sahle, R. Gauges, R. R. Gabdoulline, I. Surovtsova, N. Semmelrock, B. Besson, I. Rojas,
R. C. Wade, U. Kummer
SYCAMORE:
A SYstems biology Computational and Analysis MOdeling Research Environment
Bioinformatics, submitted for publication (2008).
M.
Stein, R. R. Gabdoulline, R. C. Wade
Calculating
enzyme kinetic parameters from protein structures
Biochem.
Soc. Trans., 36, 51-54 (2008)
M.
Stein, R.R. Gabdoulline, R.C. Wade
Full
Pathway Modelling Using Molecular Interaction Fields
manuscript in preparation, (2008).
2007
M.
Stein, R.
R. Gabdoulline, R. C. Wade
The
Estimation of Kinetic Parameters in Systems Biology by Comparing
Molecular Interaction Fields of Enzymes
Proceedings
of the 2nd Beilstein Symposium on Experimental
Standard Conditions on Enzyme Characterization, Logos Verlag, Berlin, 237-254
(2007).
M.
Stein, R. R. Gabdoulline, R. C. Wade
Bridging
from molecular simulation to biochemical networks
Curr.
Op. Struct. Biol., 17, 166-172 (2007)
R.
R. Gabdoulline, M. Stein, R. C. Wade
qPIPSA:
Relating Enzymatic Kinetic Parameters and Interaction Fields
BMC
Bioinformatics, 8, 373, (2007).
G.
Eilers, L. Schwartz, M. Stein, G. Zampella, L. de
Gioia,S. Ott, R. Lomoth
Ligand
vs. Metal Protonation of an Iron Hydrogenase Active Site Mimic
Chemistry
– A European Journal, 13, 7075-7084, (2007).
S. Loescher,
L. Schwartz, M. Stein, S. Ott, M. Haumann
Facilitated Hydride Binding in an Fe-Fe Hydrogenase Active-Site Biomimic Revealed by X-ray Absorption Spectroscopy and DFT Calculations
Inorganic
Chemistry, 46, 11094-11105, (2007).
2006
M.
van Gastel, M. Stein, M. Brecht, O. Schröder , F.
Lendzian, R. Bittl, H. Ogata, Y. Higuchi, W.Lubitz
A
Single-Crystal ENDOR and Density Functional Theory Study of the
Oxidized States of the [NiFe] Hydrogenase from Desulfovibrio
vulgaris Miyazaki F
J.
Biol. Inorg. Chem. 11, 41-51, (2006).
M.
Stein, R.
R. Gabdoulline, R. C. Wade
Integrating
Structural and Kinetic Enzymatic Information in Systems Biology
Proceedings
of the NIC Workshop “From Computational Biophysics to
Systems Biology”, NIC Series, 34,
129-132, (2006).
2005
A.
Ragusa, S. Rossi, J.M. Hayes, M. Stein, J.D. Kilburn
Novel
Enantioselective Receptors for N-Protected Glutamate and
Aspartate.
Chemistry
– A European Journal, 11, 5674-5688 (2005).
F.
Peri, C. Airoldi, S. Colombo, E. Martegani, A. S. van Neuren, M.
Stein, C. Marinzi, F. Nicotra
Design,
Synthesis and Biological Evaluation of Sugar-Derived Ras
Inhibitors
ChemBioChem,
6, 1839-1848 (2005).
2004
M.
Bruschi, L. de Gioia, G. Zampella, M. Reiher, P. Fantucci, M.
Stein
A
Theoretical Study of Spin States in Ni-S4 Complexes and Models
of the [NiFe] Hydrogenase Active Site
J.
Biol. Inorg. Chem. 9, 873-884 (2004).
J.
M. Hayes, M. Stein, J. Weiser
Accurate
Calculations of Ligand Binding Free Energies: Chiral Separation
with Enantioselective Receptors
J.
Phys. Chem. A 108, 3572-3580 (2004).
A.
del Rio, J.M. Hayes, M. Stein, P. Piras, C. Roussel
Theoretical
Reassessment of Whelk-O1 as an Enantioselective Receptor for
1-(4-halogeno-phenyl)-1-ethylamine Derivatives
Chirality
16, S1-S11 (2004).
M.
Stein, W. Lubitz
Relativistic
DFT Calculation of the Reaction Cycle Intermediates of [NiFe]
Hydrogenase: A Contribution to Understanding the Enzymatic
Mechanism
J.
Inorg. Biochem. 98, 862-877 (2004)
2003
S.
Foerster, M. Stein, M. Brecht, Y. Higuchi, W. Lubitz
Single
Crystal EPR Studies of the Reduced Active Site of
[NiFe]-Hydrogenase from Desulfovibrio vulgaris Miyazaki F
J.
Am. Chem. Soc., 123, 83-93, (2003).
W.
Lubitz, M. Brecht, S. Foerster, M. van Gastel, M. Stein
ESR
and ENDOR Studies of [NiFe] Hydrogenase: Contributions to
Understanding the Mechanism of Biological Hydrogen Conversion
In:
ACS Symposium Series No. 858: Paramagnetic Resonance of
Metallobiomolecules, J. Telser (Ed.), Chapter 7, (2003).
2002
M.
Stein, W. Lubitz
Quantum
Chemical Calculations of [NiFe] Hydrogenase
Curr.
Op. Chem. Biol., 6, 243-249, (2002).
W.
Lubitz, M. Brecht, S. Foerster, M. Stein, Y. Higuchi, T.
Buhrke, B. Friedrich
EPR
and Theoretical Investigations of [NiFe] Hydrogenase: Insight
into the mechanism of Biological Hydrogen Conversion
n:
EPR in the 21st Century: Basics and Applications to Material,
Life and Earth Sciences; A. Kawamori, J. Yamauchi and H.
Ohta (eds.), Elsevier Publisher, pp. 437-445 (2002).
2001
M.
Stein, E. van Lenthe, E. J. Baerends, W. Lubitz
g-
and A-Tensor Calculations in the Zero-Order Approximation for
Relativistic Effects of Ni-Complexes Ni(mnt)2-
and Ni(CO)3H as Model Complexes for the Active Center
of [NiFe]-Hydrogenase
J.
Phys. Chem. A, 105, 416-425 (2001).
M.
Stein ,
E. van Lenthe, E. J. Baerends, W. Lubitz
Relativistic
DFT Calculations of the Paramagnetic Intermediates of [NiFe]
Hydrogenase. Implications for the Enzymatic Mechanism.
J.
Am. Chem. Soc., 123, 5839-5840 (2001).
M.
Stein ,
W. Lubitz
DFT
Calculations of the Electronic Structure of the Paramagnetic
States Ni-A, Ni-B and Ni-C of [NiFe] Hydrogenase
Phys.
Chem. Chem. Phys., 3, 2668-2675 (2001).
M.
Stein ,
W. Lubitz
Characterization
of the Paramagnetic Intermediates of [NiFe] Hydrogenase by means
of Relativistic DFT Calculations
J.
Inorg. Biochem., 86, 442, (2001).
M.
Stein
DFT
- A Promising Tool for Studying Transition Metal Enzymes
In:
Hydrogen as a Fuel, R. Cammack and R. L. Robson (Eds.);
Taylor and Francis, pp. 154-158, (2001).
C.
Teutloff, R. Bittl, M. Stein, P. Jordan, N. Krauß,
W. Lubitz
Structure-based
Analysis of the Magnetic Resonance Parameters of the
Phylloquinone Acceptor A1 in PS I
In:
PS2001 - Proceedings of the 12th International Congress on
Photosynthesis, CSIRO Publishing, Melbourne, Australia,
(2001).
C.
Teutloff, W. Hofbauer, S. G. Zech, M. Stein, R. Bittl, W.
Lubitz
High
Frequency EPR Studies on Cofactor Radicals in Photosystem I
Appl.
Mag. Res., 21, 363-379, (2001)
2000
O.
Trofanchuk, M. Stein, Ch. Gessner, F.
Lendzian, Y. Higuchi, W. Lubitz
Single
Crystal EPR Studies of the Oxidized Active Site of [NiFe]
Hydrogenase from Desulfovibrio vulgaris Miyazaki F
J.
Biol. Inorg. Chem., 5, 36-44 (2000).
W.
Lubitz, M. Stein, M. Brecht, O. Trofanchuk, S. Foerster,
Y. Higuchi, E. van Lenthe, F. Lendzian
Single
Crystal EPR and DFT Studies of the Paramagnetic States of [NiFe]
Hydrogenase from Desulfovibrio vulgaris
Biophys.
J., 78
A, 1660 (2000).
R.
Isaacson, F. Lendzian, M. Stein, W. Lubitz, C. Boullais
Identification
of ENDOR Lines in QA-and QB-
in RCs of Rb. sphaeroides by Selective Isotopic
Labeling
Biophys.
J. , 78 A , 2001 (2000).
1999
C.
Gessner, M. Stein, S. P. J.
Albracht, W. Lubitz
Orientation-Selected
ENDOR of the Active Center in C. vinosum
[NiFe]-Hydrogenase in the Oxidized,`Ready` State
J.
Biol. Inorg. Chem., 4, 379-389 (1999).
W.
Koch, M. Stein
Handbook
of Computational Chemistry by D. B. Cook (book review)
Angew.
Chem., 111, 1059-1060, (1999);
Angew.
Chem. Int. Ed. 38, 1680-1681, (1999).
1998
M.
Brecht, M. Stein, O. Trofanchuk, F. Lendzian, R. Bittl Y.
Higuchi, W. Lubitz
Catalytic
Center of the [NiFe] Hydrogenase: A Pulse ENDOR and ESEEM Study
In:
Magnetic Resonance and Related Phenomena Vol. II
Technische Universität Berlin, pp. 818-819, (1998).
M.
Stein, W.
Lubitz
Electronic
Structure of the Active Center [NiFe] Hydrogenase
In:
Magnetic Resonance and Related Phenomena Vol. II,
Technische Universität Berlin, pp. 820-821, (1998).
1997
M.
Stein, J. Sauer
Formic
Acid Tetramers: Structure Isomers in the Gas Phase
Chem.
Phys. Lett. 267, 111-115, (1997).
1995
W.
Byers Brown, I. H. Hillier, A. J. Masters, I. J. Palmer D. H. V.
Dos Santos, M. Stein, M. A. Vincent
Modelling
the Photonucleation of Water Vapour by UV in the Presence of
Oxygen and the Absence of Pollutants
Faraday
Diss. 100 253-267, (1995).
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