2001
For availability of preprints see personal webpage of co-workers
01-001Peter Schuster.
Mathematical Challenges from Molecular Evolution.
In: Björn Engquist, and Wilfried Schmid (eds).
Mathematics Unlimited - 2001 and Beyond. Springer-Verlag,
Berlin, pages 1019-1038, 2001.
01-002
Peter Schuster.
Ursprung des Lebens und Evolution von Molekülen.
In: Paul Weingartner (ed).
Evolution als Schöpfung? Ein Streitgespräch zwischen Philosophen, Theologen und Naturwissenschaftlern.
Verlag W. Kohlhammer, Stuttgart, pages 219-258, 2001.
01-003
Peter Schuster.
Molekulare Evolution.
In: Karl Acham (ed).
Geschichte der österreichischen Humanwissenschaften. Band 2: Lebensraum und Organismus des Menschen.
Passagen Verlag, Wien, pages 295-328, 2001.
01-004
Peter Schuster.
Evolution in silico and in vitro: The RNA model.
Biol.Chem., 382: 1301-1314, 2001.
01-005
Paul E. Phillipson, and Peter Schuster.
Dynamics of Relaxation Oscillations.
Intenational Journal of Bifurcation and Chaos, 11(5): 1471-1482, 2001.
01-006
Christian Reidys, Christian Forst, and Peter Schuster.
Replication and mutation on neutral networks.
Bull.Math.Biol., 63: 57-94, 2001.
01-007
Peter F. Stadler, Anita Mehta, and Jean-Marc Luck.
Glassy states in a shaken sandbox.
Adv.Complex Syst., 4: 429-439, 2001.
01-008
Peter F. Stadler, Anita Mehta, and Jean-Marc Luck.
Shaking a Box of Sand.
Europhys.Lett., 57: 46-52, 2001.
01-009
Christian M. Reidys, and Peter F. Stadler.
Neutrality in Fitness Landscapes.
Appl. Math. & Comput., 117: 321-350, 2001.
01-010
Bärbel M.R. Stadler, Peter F. Stadler, Günter Wagner, and Walter Fontana.
The topology of the possible: Formal spaces underlying patterns of evolutionary change.
J.Theor.Biol., 213: 241-274, 2001.
01-011
Petra M. Gleiss, Peter F. Stadler, Andreas Wagner, and David A. Fell.
Relevant Cycles in Chemical Reaction Network.
Adv.Complex Syst., 4: 207-226, 2001.
01-012
Christoph Flamm, Ivo L. Hofacker, Sebastian Maurer-Stroh, Peter F. Stadler, and Martin Zehl.
Design of multistable RNA molecules.
RNA, 7: 254-265, 2001.
01-013
Aderonke Babajide, Robert Farber, Ivo L. Hofacker, Jeff Inman, Alan S. Lapedes, and Peter F. Stadler.
Exploring Protein Sequence Using Knowledge Based Potentials.
J.Theor.Biol., 212: 35-45, 2001.
01-014
Christina Witwer, Susanne Rauscher, Ivo L. Hofacker, and Peter F. Stadler.
Conserved RNA Secondary Structures in Picornaviridae Genomes.
Nucleic Acids Res., 29: 5079-5089, 2001.
01-015
E. Brian Davies, Graham M. L. Gladwell, Josef Leydold, and Peter F. Stadler.
Discrete nodal domain theorems.
Linear Algebra and its Applications, 336: 51-60, 2001.
01-016
Alexsander Koll, Sonia M. Melikova, Alfred Karpfen, and Peter Wolschann.
Spectroscopic and structural consequences of intramolecular hydrogen bond formation in ortho-dimethylaminomethylphenol.
J.Mol.Struct., 559: 127-145, 2001.
01-017
Supa Hannongbua, Kanda Nivesanond, Luckhana Lawtrakul, Pornpan Pungpo, and Peter Wolschann.
3D-Quantitative Structure-Activity Relationships of HEPT Derivates as HIV-1 Reverse Transcriptase Inhibitors, Based on Ab Initio Calculations.
J.Chem.Inf.Comput.Sci., 41(3): 848-855, 2001.
01-018
Bettina Wailzer, Johanna Klocker, Gerhard Buchbauer, Gerhartd Ecker, and Peter Wolschann.
Prediction of the Aroma Quality and the Threshold Values of Some Pyrazines Using Artificial Neural Networks.
J.Med.Chem., 44(17): 2805-2813, 2001.
01-019
Gerhard Ecker, Hermann Kalchhauser, Luckhana Lawtrakul and Peter Wolschann
Levcromakalim Revisited: NMR Spectroscopic and Theoretical Investigations.
Monatsh.Chem., 132: 373, 2001.
01-020
Gerhard Buchbauer, Aneta Sunara, Petra Weiss-Greiler and Peter Wolschann
Synthesis and Olfactoric Activity of Sidechain Modified beta-Santalol Analogues.
Europ-J.Med.Chem., 36: 673-683, 2001.
01-021
Supa Hannongbua, Suwipa Saen-oon, Pornpan Pungpo and Peter Wolschann
Molecular Calculations on the Conformation of the HIV-1 Reverse Transcriptase Inhibitor 4,5,6,7- tetrahydroimidazo-8-chloro-5-methyl-(3-methyl-2-butenyl)imidazo[(8-chloro-TIBO)
Mh.Chem., 132: 1157-1169, 2001.
01-022
Ludomir Benco, Daniel Tunega, Jürgen Hafner, and Hans Lischka.
Ab initio density functional theory applied to the structure and proton dynamics of clays.
Chem.Phys.Lett., 333: 479-484, 2001.
01-023
Georg Haberhauer, Lukas Pfeiffer, Martin H. Gerzabek, Holger Kirchmann, Adelia J.A. Aquino, Daniel Tunega, and Hans Lischka.
Response of sorption processes of MCPA to the amount and origin of organic matter in a long-term field experiment.
European Journal of Soil Science, 52: 279-286, 2001.
01-024
Michal Dallos, Thomas Müller, Hans Lischka, and Ron Shepard.
Geometry optimization of excited valence states of formaldehyde using analytical multireference configuration interaction singles and doubles and multireference average quadratic coupled-cluster gradients, and the conical intersection formed by the 1 1B1 (σ-π*) and 21 A1 (π-π*) states.
J.Chem.Phys., 114(2): 746-757, 2001.
01-025
Thomas Müller, Michal Dallos, Hans Lischka, Zsofia Dubrovay, and Peter G. Szalay.
A systematic theoretical investigation of the valance excited states of the diatomic molecules B2, C2, N2 and O2.
Theor.Chem.Acc., 105: 227-243, 2001.
01-026
Martin H. Gerzabek, Georg Haberhauer, Hans Lischka, Adelia Aquino, and Daniel Tunega.
Molecular modeling - opportunities for soil research.
Die Bodenkultur, 52(2): 133-146, 2001.
01-027
Adelia Aquino, Daniel Tunega, Georg Haberhauer, Martin H. Gerzabek, and Hans Lischka.
A density-functional investigation of aluminium(III)-citrate complexes.
Phys.Chem.Chem.Phys., 3: 1979-1985, 2001.
01-028
Thomas Müller, and Hans Lischka.
Simultaneous Calculation of Rydberg and Valence States: Excited States of Formaldehyde.
Theor.Chem.Acc., 106: 369-378, 2001.
01-029
Ludomir Benco, Daniel Tunega, Jürgen Hafner, and Hans Lischka.
Orientation of OH groups in kaolinite and dickite. Ab initio molecular dynamics study.
American Mineralogist, 86: 1057-1065, 2001.
01-030
Hans Lischka, Ron Shepard, Russell M. Pitzer, Isaiah Shavitt, Michal Dallos, Thomas Müller, Peter G. Szalay, Michael Seth, Gary S. Kedziora, Satoshi Yabushita, and Uhiyong Zhang.
New high-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density.
Phys.Chem.Chem.Phys., 3: 664-673, 2001.
01-031
Lubomir Benco, Daniel Tunega, Jürgen Hafner, and Hans Lischka
Upper limit of the O-H…O Hydrogen Bond. Ab Initio Study of the Kaolinite Structure.
J.Phys.Chem.B, 105: 10812-10817, 2001.
01-032
Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof, Thomas Ostergaard Sorensen
Electron Wavefunctions and Densities for Atoms
Ann.Henri Poincare, 2: 77-100, 2001.
01-033
Christian Warmuth, Andreas Tortschanoff, Franz Milota, M. Leibscher, Moshe Shapiro, Yehiam Prior, Ilya Averbukh, Wolfgang Schleich, Werner Jakubetz, and Harald F. Kauffmann.
Molecular quantum dynamics in a thermal system: Fractional wave packet revivals probed by random-phase fluorescence interferometry.
J.Chem.Phys., 114(22): 9901-9910, 2001.
01-034
Alfred Karpfen.
The Charge-Transfer Complexes between the Amines (CH3)nNH3-n (n = 0 - 3) and the CIF Molecule: An ab Initio and Density Functional Study on the Intermolecular Interaction.
J.Phys.Chem., 105: 2064-2072, 2001.
01-035
Kun-Young Kim, Ho-Jin Lee, Alfred Karpfen, Jeunghee Park, Chang-Ju Yoon, and Young-Sang Choi.
Theoretical and Experimental Approaches to Evaluate the Intermolecular Hydrogen-Bonding Ability of Tertiary Amides.
Phys.Chem.Chem.Phys., 3: 1973-1978, 2001.
01-036
Kee-Hyun Choi, Ho-Jin Lee, Alfred Karpfen, Chang-Ju Yoon, Jeunghee Park, and Young-Sang Choi.
Hydrogen Bonding Interaction of Methyl-substitutes Pyridines with Thioacetamide: Steric Hindrance of Methyl Group.
Chem.Phys.Lett., 345: 228-344, 2001
01-037
Sigfried Höfinger, and Othmar Steinhauser.
Making use of Conolly's molecular surface program in the iso-density adapted polaizable continuum model.
J.Chem.Phys., 115: 10636-10646, 2001.
01-038
Stefan Boresch, and Othmar Steinhauser.
Comments on "Anomalous Dielectric Relaxation of Aqueous Protein Solutions".
by Nilashis Nandi and Biman Bagchi. (J.Phys.Chem.A, 102: 8217, 1998)
J.Phys.Chem., 105: 5507-5508, 2001.
01-039
Hermann Weingärtner, Andrea Knocks, Stefan Boresch, Peter Höchtl, and Othmar Steinhauser.
Dielectric spectroscopy in aqueous solutions of oligosaccharides - experiment meets simulation.
J.Chem.Phys., 115: 1463-1472, 2001.
01-040
Stefan Boresch, and Othmar Steinhauser.
The dielectric self-consistent field method I: Highways, byways and illustrative results.
J. Chem.Phys., 115: 10780-10792, 2001.
01-041
Stefan Boresch, and Othmar Steinhauser.
The dielectric self-consistent field method II: Application to the study of finite range effects
J. Chem.Phys., 115: 10793-10807, 2001.
01-042
Rudolf Schamschule, Andreas Parusel, and Gottfried Köhler
Nonlinear Optics: A Semiempirical Study of Organic NLO Chromophores.
J.Molec.Struct. (THEOCHEM), 544: 253-261, ;2001.
01-043
Andreas Parusel, and Gottfried Köhler
Influence of Alkyl Chain Length on the Excited State Properties of 4-(Dialkyl)benzonitriles.A Theoretical DFT/MRCI Study.
Int.J.Quant.Chem., 84: 149-156,; 2001.
01-044
Gottfried Köhler, Dominik Rünzler, Bernd Mayer, Margit Sara, Steen Rasmussen, and Ludmilla Buravkova
Molecular Self-Assembly and Self-Organization in Microgravity. Applications in Biotechnology and Biomolecular Materials Sciences.
Microgravity Research in Life Sciences, Facultas Verlag Wien, 2001
01-045
Dusan Velic, Martin Knapp, and Gottfried Köhler
Supramolecular Inclusion Complexes between a Cormarin Dye and ß-Cyclodextrin on Gold Surfaces.
J.Molec.Struct., 598:49-56,; 2001
01-046
Susanne Gangl, Martin Knapp, Seta Kuepcue, Gottfried Köhler, and Jack Blazyk.
Monitoring Peptide-induced liposome breakdown with fluorescence correlation spectroscopy.
Peptides: The Wave of the Future, pp. 310-341, Kluwer Academic Publishers, 2001.
01-047
Florent Bonnichon, Claire Richard, and Gottfried Grabner
Formation of an a-ketocarbene by photolysis of aqueous-2-bromophenol.
Chem. Comm., 73-74, 2001.
01-048
Andreas Parusel, and Pohorille Andrew
A semiempirical study of optimized ground and excited state potential energy surfaces of retinal and its protonated Schiff base.
J.Photochem.Photobiol.B., 65:13-21, 2001.;
01-049
Andreas Parusel
Excited state intramolecular charge transfer in N,N-heterocyclic-4-aminobenzonitriles: a DFT study.
Chem.Phys.Lett., 340:531-537, 2001.
01-050
Andreas Parusel, and Stefan Grimme
DFT/MRCI calculations on the excited states of porphyrin, hydrophorphyrins, tetraazaphorphyrins and metalloporphyrins.
J.Porphyr.Phthalocya., 5:225-232, 2001.
01-051
Birgit Gaisberger, and Sonja Solar
Demethoxylation and hydroxylations of methoxy- and hydrobencoic acids by OH-radicals. Processes of importance of food irradiations.
Can.J.Chem., 79:394-404, 2001.
01-052
B. Hoffmann, M.Tollinger, M.Huhta, R.Konrat, E.N.G.Marsh and B.Kräutler
A Protein Pre-Organized to Trap the Nucleotide Moiety of Coenzyme B12: Refined Solution Structure of the B12-Binding Subunit of Glutamate Mutase from Clostridium tetanomorphum.
ChemBioChem., 2: 643 ,2001.
01-053
W.Fieber, M.L.Schneider, T.Matt, B.Kräutler, R.Konrat and K.Bister
Structure, Function, and Dynamics of the Dimerization and DNA-binding domain of Oncogenic Transcription Factor v-Myc.
J.Mol.Biol., 307: 1395, 2001.
01-054
K.Kloiber, W.Schüler and R.Konrat
Intraresidue 1H-15N-13C' and 1H?-13C?-13C' Dipole-CSA Relaxation Interference as a Source of Constraints for Structural Refinement of Metal-Binding Sites in Zinc-finger Proteins.
J.Biomol.NMR., 19: 347, 2001.
01-055
M.Tollinger, C.Eichmüller, R.Konrat, M.Huhta, E.N.G.Marsh and B.Kräutler
The B12-Binding Subunit of Glutamate Mutase from Clostridium tetanomorphum Traps the Nucleotide Moiety of Coenzyme B12.
J.Mol.Biol., 309: 777, 2001
01-056
C.Eichmüller, M.Tollinger, B.Kräutler and R.Konrat
Mapping the ligand binding site at protein side-chains in protein-ligand complexes based on NOE difference spectroscopy.
J.Biomol.NMR., 20: 195, 2001
01-057
R. Schwenninger, J. Schlögl, J. Maynollo, K. Gruber, P. Ochsenbein, H.-B- Bürgi, R.Konrat and B.Kräutler
Metal complexes of a Biconcave Porphyrin with D4-Structure - Versatile Chiral Shift Agents.
Chem.Eur.J., 7: 2676, 2001
01-058
C.Eichmüller, W.Schüler, R.Konrat and B.Kräutler
Simultaneous measurement of intra- and intermolecular NOEs in differentially labeled protein-ligand complexes.
J.Biomol.NMR., 21: 107, 2001
01-059
W.Schüler, K.Kloiber, T.Matt, K.Bister and R.Konrat
Application of Cross-Correlated NMR Spin Relaxation to the Zinc-Finger Protein CRP2(LIM2): Evidence for Collective Motions in LIM Domains.
Biochemistry, 40: 9596, 2001
01-060
Monika Schüssler, Norbert Asteckser, Gerda Herzig, Georg Vorisek and Inge Schuster.
Skin is an autonomous organ in synthesis, two-step activation and degradation of vitamin D3: CYP27 in epidermis completes the set of essential vitamin D3-hydroxylases.
Steroids, 66: 399-408, 2001.
01-061
Inge Schuster, H. Egger, D. Bikle, Gerda Herzig, G. S. Reddy, A. Stütz, P. Stütz and Georg Vorisek.
Selective inhibition of vitamin D hydroxylases in human keratinocytes.
Steroids, 66: 409-422, 2001.
01-062
Inge Schuster, H. Egger, Norbert Astecker, Gerda Herzig, Monika Schüssler and Georg Vorisek.
Selective inhibitors of CYP24: Mechanistic tools to explore vitamin D metabolism in human keratinocytes.
Steroids, 66: 451-462, 2001.