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Publications

[submitted] [2013] [2012] [2011] [2010] [2009] [2008] [2007] [2006] [2005] [2004] [2003] [2002] [2001] [2000] [1999] [1998] [1997] [1996] [1995] [1994] [1992] [1991] [1990] [1989]

submitted


  1. Gutrath B.S., Oppel I.M., Presly O., Beljakov I., Meded V. , Wenzel W, Simon U.
    [Au14(PPh3)8(NO3)4], discovery of a new class of Au(NO3)-ligated superatom complexes
    Angew Chem Int Ed Engl (in press) (2013)


  2. Lukas M., Meded V. , Vijayaraghavan A., Song L., Ajayan P.M., Fink K. , Wenzel W., Krupke R.
    Catalytic sub-surface etching of nanoscale channels in graphite
    Nature Communications (in press) (2013)


2013


  1. Grage S. L., Walther T. H., Klein M. J. , Wolf M. , Vargu A. , Ruggerone P. , Wenzel W., Ulrich A.S.
    Folding and self-assembly of the TatA translocation pore in the membrane via a novel charge zipper motif
    Cell 152, 316-326 (2013)


2012


  1. Strunk T., Wolf M. , Wenzel W.
    Peptide structure prediction using distributed volunteer computing networks
    Journal of Mathematical Chemistry 50, 421-428 (2012)


  2. Strunk T., Wolf M. , Brieg M., Klenin K., Biewer A., Tristram F., Ernst M., Kleine P. J., Heilmann N., Kondov I., Wenzel W.
    SIMONA 1.0: An efficient and versatile framework for stochastic simulations of molecular and nanoscale systems
    J Comput Chem 33, 2602-2613 (2012)


  3. Rempel V., Volz N., Hinz S., Karcz T., Meliciani I., Nieger M., Wenzel W., Brase S., Muller C. E.
    7-Alkyl-3-benzylcoumarins: A Versatile Scaffold for the Development of Potent and Selective Cannabinoid Receptor Agonists and Antagonists
    Journal of Medicinal Chemistry 55, 7967-7977 (2012)


  4. Poschlad A., Meded V. , Maul R., Wenzel W.
    Different interface orientations of pentacene and PTCDA induce different degrees of disorder
    Nanoscale Research Letters 7, 1-5 (2012)


  5. Noel J. K., Schug A., Verma A., Wenzel W., Garcia A. E., Onuchic J. N.
    Mirror Images as Naturally Competing Conformations in Protein Folding
    Journal of Physical Chemistry B 116, 6880-6888 (2012)


  6. Noel J., Schug A., Verma A., Wenzel W., Garcia A., Onuchic J.
    Mirror Images as Naturally Competing Conformations in Protein Folding
    Protein Science 21, 141-141 (2012)


  7. Navarro-Fernandez J., Perez-Sanchez H., Martinez-Martinez I., Meliciani I., Guerrero J. A., Vicente V., Corral J., Wenzel W.
    In Silico Discovery of a Compound with Nanomolar Affinity to Antithrombin Causing Partial Activation and Increased Heparin Affinity
    Journal of Medicinal Chemistry 55, 6403-6412 (2012)


  8. Maul R., Xie F. Q., Obermair C., Schon G., Schimmel T., Wenzel W.
    Memory effects in electrochemically gated metallic point contacts
    Applied Physics Letters 100 (2012)


  9. Maddalo D., Neeb A., Jehle K., Schmitz K., Muhle-Goll C., Shatkina L., Walther T. V., Bruchmann A., Gopal S. M., Wenzel W., Ulrich A. S., Cato A. C. B.
    A Peptidic Unconjugated GRP78/BiP Ligand Modulates the Unfolded Protein Response and Induces Prostate Cancer Cell Death
    PLoS One 7 (2012)


  10. Flick J., Tristram F., Wenzel W.
    Modeling loop backbone flexibility in receptor-ligand docking simulations
    J Comput Chem 33, 2504-2515 (2012)


  11. Boeuf S., Throm T., Gutt B., Strunk T., Hoffmann M., Seebach E., Muhlberg L., Brocher J., Gotterbarm T., Wenzel W., Fischer R., Richter W.
    Engineering hydrophobin DewA to generate surfaces that enhance adhesion of human but not bacterial cells
    Acta Biomaterialia 8, 1037-1047 (2012)


2011


  1. Lemasson F. A., Strunk T., Gerstel P., Hennrich F., Lebedkin S., Barner-Kowollik C., Wenzel W., Kappes M. M., Mayor M.
    Selective Dispersion of Single-Walled Carbon Nanotubes with Specific Chiral Indices by Poly(N-decyl-2,7-carbazole)
    J Am Chem Soc 133, 652-655 (2011)


  2. Perez-Sanchez H., Wenzel W.
    Optimization Methods for Virtual Screening on Novel Computational Architectures
    Current Computer-Aided Drug Design 7, 44-52 (2011)


  3. Singh A., Tolev M., Meng M., Klenin K., Plietzsch O., Schilling C. I., Muller T., Nieger M., Brase S., Wenzel W., Richert C.
    Branched DNA That Forms a Solid at 95 degrees C
    Angewandte Chemie-International Edition 50, 3227-3231 (2011)


  4. Staudacher I., Wang L., Wan X. P., Obers S., Wenzel W., Tristram F., Koschny R., Staudacher K., Kisselbach J., Koelsch P., Schweizer P. A., Katus H. A., Ficker E., Thomas D.
    hERG K+ channel-associated cardiac effects of the antidepressant drug desipramine
    Naunyn-Schmiedebergs Archives of Pharmacology 383, 119-139 (2011)


  5. Tanabe T., Noda K., Miyagi S., Kurita N., Tanaka S., Setzler J., Wenzel W., Starikov E. B., Cuniberti G.
    Resonant neutral particle emission in collisions of electrons with protonated peptides with disulfide bonds at high energies
    Chemical Physics Letters 504, 83-87 (2011)


  6. Anand Priya, Strunk Timo, Brieg Martin, Meliciani Irene, Wolf Moritz, Klenin Konstantin, Wenzel Wolfgang
    Performance of An All-Atom Free Energy Approach For Protein Structure Prediction
    Biophys J 100, 48a-48a (2011)


  7. Grage Stephan L., Walther Torsten H., Wolf Moritz, Vargiu Attilio, Klein Marco J., Ruggerone Paolo, Wenzel Wolfgang, Ulrich Anne S.
    Folding and Self-Assembly of the Pore-Forming Unit Tat-A of the Bacterial Twin-Arginine Translocase
    Biophys J 100, 345a-345a (2011)


  8. Guerrero Ginés, Pérez-Sánchez Horacio, Wenzel Wolfgang, Cecilia José, García José
    Effective Parallelization of Non-bonded Interactions Kernel for Virtual Screening on GPUs
    93, 63-69 (2011)


  9. Meliciani Irene, Volz Nicole, Rempel Viktor, Hinz Sonja, Karcz Tadeusz, M�ller Christa E., Br�se Stefan, Wenzel Wolfgang
    A Combined Experimental and Simulation Approach to Develop Selective High-Affinity Small-Molecule Inhibitors of Cannabinoid Receptors CB1/CB2
    Biophys J 100, 548a-549a-548a-549a (2011)


  10. Setzler Julia, Klapper Yvonne, Leifert Annika, Strunk Timo, Ulrich Anne, Simon Ulrich, Benz Roland, Wenzel Wolfgang
    Joint Experimental and Theoretical Investigation of the Interaction Between Antimicrobial Peptides, Gold Nanoparticles and Membranes
    Biophys J 100, 210a-210a (2011)


  11. Klenin K., Strode B., Wales D. J., Wenzel W.
    Modelling proteins: Conformational sampling and reconstruction of folding kinetics
    Biochimica Et Biophysica Acta-Proteins and Proteomics 1814, 977-1000 (2011)


  12. Klenin K. V., Tristram F., Strunk T., Wenzel W.
    Derivatives of Molecular Surface Area and Volume: Simple and Exact Analytical Formulas
    J Comput Chem 32, 2647-2653 (2011)


  13. Kondov I., Verma A., Wenzel W.
    Performance assessment of different constraining potentials in computational structure prediction for disulfide-bridged proteins
    Computational Biology and Chemistry 35, 230-239 (2011)


  14. Shekhah O., Arslan H. K., Chen K., Schmittel M., Maul R., Wenzel W., Woll C.
    Post-synthetic modification of epitaxially grown, highly oriented functionalized MOF thin films
    Chemical Communications 47, 11210-11212 (2011)


2010


  1. Baldea I., Koppel H., Maul R., Wenzel W.
    Applying the extended molecule approach to correlated electron transport: Important insight from model calculations
    Journal of Chemical Physics 133 (2010)


  2. Howell C., Maul R., Wenzel W., Koelsch P.
    Interactions of hydrophobic and hydrophilic self-assembled monolayers with water as probed by sum-frequency-generation spectroscopy
    Chemical Physics Letters 494, 193-197 (2010)


  3. Kim H. G., Ahn J. W., Kurth I., Ullmann R., Kim H. T., Kulharya A., Ha K. S., Itokawa Y., Meliciani I., Wenzel W., Lee D., Rosenberger G., Ozata M., Bick D. P., Sherins R. J., Nagase T., Tekin M., Kim S. H., Kim C. H., Ropers H. H., Gusella J. F., Kalscheuer V., Choi C. Y., Layman L. C.
    WDR11, a WD Protein that Interacts with Transcription Factor EMX1, Is Mutated in Idiopathic Hypogonadotropic Hypogonadism and Kallmann Syndrome
    American Journal of Human Genetics 87, 465-479 (2010)


  4. Klenin K. V., Wenzel W.
    A method for the calculation of rate constants from stochastic transition paths
    Journal of Chemical Physics 132 (2010)


  5. Quintilla A., Hennrich F., Lebedkin S., Kappes M. M., Wenzel W.
    Influence of endohedral water on diameter sorting of single-walled carbon nanotubes by density gradient centrifugation
    Physical Chemistry Chemical Physics 12, 902-908 (2010)


  6. Xie F. Q., Maul R., Obermair C., Wenzel W., Schon G., Schimmel T.
    Multilevel Atomic-Scale Transistors Based on Metallic Quantum Point Contacts
    Advanced Materials 22, 2033-+ (2010)


  7. Scharnagl Christina, Quint Stefan, Widmaier Simon, Langosch Dieter
    Valine-Induced Packing Deficiencies of Transmembrane Domains Promote Helix Flexibility and Membrane Fusion
    Biophys J 98, 226a-227a-226a-227a (2010)


2009


  1. Behrens S., Habicht W., Wenzel W., Bohm K. J.
    Deposition of Palladium Nanoparticles on Self-Assembled, Zinc-Induced Tubulin Macrotubes and Sheets
    Journal of Nanoscience and Nanotechnology 9, 6858-6865 (2009)


  2. Behrens S., Heyman A., Maul R., Essig S., Steigerwald S., Quintilla A., Wenzel W., Burck J., Dgany O., Shoseyov O.
    Constrained Synthesis and Organization of Catalytically Active Metal Nanoparticles by Self-Assembled Protein Templates
    Advanced Materials 21, 3515-+ (2009)


  3. Gopal S. M., Klenin K., Wenzel W.
    Template-free protein structure prediction and quality assessment with an all-atom free-energy model
    Proteins-Structure Function and Bioinformatics 77, 330-341 (2009)


  4. Kondov I., Verma A., Wenzel W.
    Folding Path and Funnel Scenarios for Two Small Disulfide-Bridged Proteins
    Biochemistry 48, 8195-8205 (2009)


  5. Maul R., Wenzel W.
    Influence of structural disorder and large-scale geometric fluctuations on the coherent transport of metallic junctions and molecular wires
    Physical Review B 80, 045424 (2009)


  6. Meliciani I., Klenin K., Strunk T., Schmitz K., Wenzel W. G.
    Probing hot spots on protein-protein interfaces with all-atom free-energy simulation
    Journal of Chemical Physics 131 (2009)


  7. Meng M., Ahlborn C., Bauer M., Plietzsch O., Soomro S. A., Singh A., Muller T., Wenzel W., Brase S., Richert C.
    Two Base Pair Duplexes Suffice to Build a Novel Material
    ChemBioChem 10, 1335-1339 (2009)


  8. Starikov E. B., Quintilla A., Nganou C., Lee K. H., Cuniberti G., Wenzel W.
    Single-molecule DNA conductance in water solutions: Role of DNA low-frequency dynamics
    Chemical Physics Letters 467, 369-374 (2009)


  9. Verma A., Wenzel W.
    A Free-Energy Approach for All-Atom Protein Simulation
    Biophys J 96, 3483-3494 (2009)


2008


  1. Fischer B., Fukuzawa K., Wenzel W.
    Receptor-specific scoring functions derived from quantum chemical models improve affinity estimates for in-silico drug discovery
    Proteins-Structure Function and Bioinformatics 70, 1264-1273 (2008)


  2. Hong E.-J., Lee K. H., Wenzel W.
    RMSD computation for clusters of identical particles
    Proceedings of the 4th WSEAS Conference on Mathematics in Biology (MABE08) (2008)


  3. Kim H. G., Kurth I., Lan F., Meliciani I., Wenzel W., Eom S. H., Kang G. B., Rosenberger G., Tekin M., Ozata M., Bick D. P., Sherins R. J., Walker S. L., Shi Y., Gusella J. F., Layman L. C.
    Mutations in CHD7, Encoding a Chromatin-Remodeling Protein, Cause Idiopathic Hypogonadotropic Hypogonadism and Kallmann Syndrome
    American Journal of Human Genetics 83, 511-519 (2008)


  4. Klenin K., Wenzel W.
    Predictive folding of a tryptophane zipper hairpin with a free-energy forcefield
    Proceedings of the 4th WSEAS Conference on Mathematics in Biology (MABE08) (2008)


  5. Kokh D. B., Wenzel W. G.
    Flexible side chain models improve enrichment rates in in silico screening
    Journal of Medicinal Chemistry 51, 5919-5931 (2008)


  6. Kwiatkowski J. J., Nelson J., Li H., Bredas J. L., Wenzel W., Lennartz C.
    Simulating charge transport in tris(8-hydroxyquinoline) aluminium (Alq3)
    Physical Chemistry Chemical Physics 10, 1852-1858 (2008)


  7. Schröder T, Quintilla A., Setzler J., Birthalan E., Wenzel W., Bräse S.
    Joint experimental and theoretical investigation of the propensity of peptoids as drug carriers
    Proceedings of the 4th WSEAS Conference on Mathematics in Biology (MABE08) (2008)


  8. Starikov E. B., Quintilla A., Lee K. H., Wenzel W.
    Conformational dependence of DNA ballistic conductivity
    Journal of Chemical Physics 129 (2008)


  9. Verma A., Gopal S. M., Schug A., Herges T., Klenin K., Wenzel W.
    All-atom protein folding with free-energy forcefields
    Prog Mol Biol Transl Sci 83, 181-253 (2008)


  10. Verma A., Gopal S. M., Schug A., Herges T., Klenin K., Wenzel W.
    All-Atom Protein Folding with Free-Energy Forcefields
    83, 181-+ (2008)


  11. Verma A., Gopal S. M., Schug A., Oh J. S., Klenin K. V., Lee K. H., Wenzel W.
    Massively Parallel All Atom Protein Folding in a Single Day
    Parallel Computing: Architectures, Algorithms and Applications 15, 527-534 (2008)


  12. Verma A., Gopal S. M., Schug A., Oh J. S., Klenin K. V., Lee K. H., Wenzel W.
    Massively Parallel All Atom Protein Folding in a Single Day
    Parallel Computing: Architectures, Algorithms and Applications 15, 527-534 (2008)


  13. Verma A., Wenzel W.
    Conformational landscape of the HIV-V3 hairpin loop from all-atom free-energy simulations
    Journal of Chemical Physics 128 (2008)


  14. Wenzel W., Kwiatkowski J. J., Nelson J., Li H., Bredas J. L., Lennartz C.
    Analysis of charge transport path ways in disordered organic conductors - art. no. 699918
    , 99918-99918 (2008)


  15. Xie F. Q., Maul R., Augenstein A., Obermair C., Starikov E. B., Schon G., Schimmel T., Wenzel W.
    Independently Switchable Atomic Quantum Transistors by Reversible Contact Reconstruction
    Nano Letters 8, 4493-4497 (2008)


  16. Xie F. Q., Maul R., Brendelberger S., Obermair C., Starikov E. B., Wenzel W., Schon G., Schimmel T.
    Preselectable integer quantum conductance of electrochemically fabricated silver point contacts
    Applied Physics Letters 93, 3 (2008)


2007


  1. Casasoli M., Meliciani I., Cervone F. , De Lorenzo G., Mattei B
    Oligogalacturonide-induced changes in the nuclear proteome of Arabidopsis thaliana”
    International Journal of Mass Spectrometry 268, 277-283 (2007)


  2. Fischer B., Basili S., Merlitz H., Wenzel W.
    Accuracy of binding mode prediction with a cascadic stochastic tunneling method
    Proteins-Structure Function and Bioinformatics 68, 195-204 (2007)


  3. Fischer B., Merlitz H., Wenzel W.
    Virtual-screening with continuous receptor flexibility
    Biophys J , 367a-367a (2007)


  4. Gopal S. M., Wenzel W.
    All-atom folding studies of a DNA binding protein in a free-energy force field
    Journal of Physics-Condensed Matter 19, - (2007)


  5. Hennrich F., Arnold K., Lebedkin S., Quintilla A., Wenzel W., Kappes M. M.
    Diameter sorting of carbon nanotubes by gradient centrifugation: role of endohedral water
    Physica Status Solidi B-Basic Solid State Physics 244, 3896-3900 (2007)


  6. Quintilla A., Starikov E., Wenzel W.
    De novo folding of two-helix potassium channel blockers with free-energy models and molecular dynamics
    Journal of Chemical Theory and Computation 3, 1183-1192 (2007)


  7. Romeike C., Wegewijs M. R., Ruben M., Wenzel W., Schoeller H.
    Charge-switchable molecular magnet and spin blockade of tunneling
    Physical Review B 75, - (2007)


  8. Schmidt B., Starikov E., Hettler M., Wenzel W.
    Vibrations in DNA: Their Influence on Transport, in Charge migration in DNA
    Physics, Chemistry and Biology Perspectives 7, 249 (2007)


  9. Strijowski U., Hirsch T., Quintilla A., Wenzel W., Eichler J.
    Structural and functional mimicry of the binding site of hYAP-WW domain for proline-rich ligands
    International Journal of Peptide Research and Therapeutics 13, 245-250 (2007)


  10. Verma A., Gopal S. M., Oh J. S., Lee K. H., Wenzel W.
    All-atom de novo protein folding with a scalable evolutionary algorithm
    J Comput Chem 28, 2552-8 (2007)


  11. Verma A., Oh J. S., Lee K. H., Schug A., Klenin K., Wenzel W.
    All atom protein folding with massively parallel computers
    , 121-125 (2007)


  12. Verma A., Wenzel W.
    Protein structure prediction by all-atom free-energy refinement
    BMC Struct Biol 7, 12 (2007)


  13. Verma A., Wenzel W.
    Predictive and reproducible de novo all-atom folding of a beta-hairpin loop in an improved free-energy forcefield
    Journal of Physics-Condensed Matter 19, - (2007)


  14. Verma A., Wenzel W.
    All-atom protein folding using an improved free-energy forcefield.
    Biophys J , 214a-214a (2007)


  15. Verma A., Wenzel W.
    All-atom protein folding using an improved free-energy forcefield
    Biophys J , 214A-214A (2007)


2006


  1. Gopal S. M., Lee K. H., Wenzel W.
    An improved evolutionary strategy for protein structure prediction
    34, 149-152 (2006)


  2. Gopal S. M., Wenzel W.
    De-novo folding of the DNA-binding ATF-2 zinc finger motif in an all-atom free energy forcefield
    Angew. Chemie. (Intl. Ed.) 118, 7890-7892 (2006)


  3. Romeike C., Wegewijs M. R., Wenzel W., Ruben M., Schoeller H.
    Charge-induced modulation of magnetic interactions in a [2 x 2] metal-organic grid complex
    International Journal of Quantum Chemistry 106, 994-1000 (2006)


  4. Schug A., Herges T., Verma A., Wenzel W.
    Stochastic Optimization Methods for Protein Folding
    , 557-572 (2006)


  5. Schug A., Verma A., Lee K. H., Wenzel W.
    Modern Methods for Theoretical Chemical Physics of Biopolymers
    , 319-330 (2006)


  6. Schug A., Wenzel W.
    An evolutionary strategy for all-atom folding of the 60-amino-acid bacterial ribosomal protein L20
    Biophys J 90, 4273-4280 (2006)


  7. Starikov E. B., Fujita T., Watanabe H., Sengoku Y., Tanaka S., Wenzel W.
    Effects of molecular motion on charge transfer/transport through DNA duplexes with and without base pair mismatch
    Molecular Simulation 32, 759-764 (2006)


  8. van Zalinge H., Schiffrin D. J., Bates A. D., Starikov E. B., Wenzel W., Nichols R. J.
    Variable-temperature measurements of the single-molecule conductance of double-stranded DNA
    Angew Chem Int Ed Engl 45, 5499-502 (2006)


  9. Verma A., Murthy S., Lee K. H., Starikov E., Wenzel W.
    De novo all-atom folding of helical proteins
    34, 45-52 (2006)


  10. Verma A., Schug A., Lee K. H., Wenzel W.
    Basin hopping simulations for all-atom protein folding
    Journal of Chemical Physics 124, 044515 (2006)


  11. Vogel M., Weber W., Wenzel W.
    A new ligand field approach to linear transition metal dihalides
    Journal of Chemical Physics 125, - (2006)


  12. Wenzel W.
    Predictive folding of a beta-hairpin protein in an all-atom free-energy model
    Europhysics Letters 76, 156-162 (2006)


  13. Wenzel W.
    Deposit: Modelling the growth of thin amorphous films
    (2006)


  14. Wenzel W.
    Predictive folding of a beta hairpin in an all-atom free-energy model
    Europhys. Letters 76, 156-162 (2006)


  15. Gopal S. M., Wenzel W.
    De novo folding of the DNA-binding ATF-2 zinc finger motif in an all-atom free-energy forcefield
    Angewandte Chemie-International Edition 45, 7726-7728 (2006)


2005


  1. Fischer B., Merlitz H., Wenzel W.
    Increasing diversity in in-silico screening with target flexibility
    Computational Life Sciences, Proceedings 3695, 186-197 (2005)


  2. Fischer B., Merlitz H., Wenzel W.
    Modern Methods for Theoretical Chemical Physics of Biopolymers
    , 179-89 (2005)


  3. Gros C., Hamacher K., Wenzel W.
    Breakdown of the Luttinger sum rule at the Mott-Hubbard transition in the one-dimensional t(1)-t(2) Hubbard model
    Europhysics Letters 69, 616-622 (2005)


  4. Herges T., Wenzel W.
    Free-energy landscape of the villin headpiece in an all-atom force field
    Structure 13, 661-8 (2005)


  5. Herges T., Wenzel W.
    Reproducible in-silico folding of a three-helix protein and characterization of its free energy landscape in a transferable all-atom forcefield
    Phys. Rev. Lett. 94, 018101 (2005)


  6. Herges T., Wenzel W.
    Free Energy Landscape of the Villin Headpiece in an All-Atom Forcefield
    Structure 13, 661 (2005)


  7. Schug A., Fischer B., Verma A., Merlitz H., Wenzel W., Schoen G.
    Biomolecular structure prediction stochastic optimization methods
    Advanced Engineering Materials 7, 1005-1009 (2005)


  8. Schug A., Herges T., Verma A., Lee K. H., Wenzel W.
    Comparison of stochastic optimization methods for all-atom folding of the Trp-Cage protein
    Chemphyschem 6, 2640-2646 (2005)


  9. Schug A., Herges T., Verma A., Wenzel W.
    Investigation of the parallel tempering method for protein folding
    Journal of Physics-Condensed Matter 17, S1641-S1650 (2005)


  10. Schug A., Herges T., Wenzel W.
    All atom protein folding with stochastic optimization methods
    Biophys J 88, 332a-332a (2005)


  11. Schug A., Verma A., Lee K. H., Wenzel W.
    Proceedings of the 17th Intl. Conference on Systems Research
    (2005)


  12. Schug A., Verma A., Lee K. H., Wenzel W.
    Stochastic Optimization Methods for Protein Folding
    (2005)


  13. Schug A., Verma A., Lee K. H., Wenzel W.
    All Atom Protein Folding: A Progress Report
    WSEAS Transactions 2, 1955-1964 (2005)


  14. Schug A., Verma A., Wenzel W., Schoen G.
    Biomolecular Structure Prediction with Stochastic Optimization Methods
    Adv. Eng. Materials 7, 1005-1009 (2005)


  15. Schug A., Wenzel W., Hansmann U. H.
    Energy landscape paving simulations of the trp-cage protein
    J Chem Phys 122, 194711 (2005)


  16. Semrau S., Schoeller H., Wenzel W.
    Designable electron transport features in one-dimensional arrays of metallic nanoparticles: Monte Carlo study of the relation between shape and transport
    Physical Review B 72 (2005)


  17. Stampfuss P., Wenzel W.
    Improved implementation and application of the individually selecting configuration interaction method
    Journal of Chemical Physics 122, - (2005)


  18. Starikov E. B., Tanaka S., Kurita N., Sengoku Y., Natsume T., Wenzel W.
    Investigation of a Kubo-formula-based approach to estimate DNA conductance in an atomistic model
    European Physical Journal E 18, 437-445 (2005)


  19. Verma A., Wenzel W.
    Stabilization and folding of beta-sheet and alpha-helical proteins in an all-atom free energy model
    (2005)


  20. Vogel M., Wenzel W.
    Multireference calculations of the electronic structure of VF2 and VCl2
    J Chem Phys 123, 194110 (2005)


  21. Vogel M., Wenzel W.
    Accurate multireference calculations of the electronic structure of TiF2 and TiCl2
    Chemical Physics Letters 413, 42-46 (2005)


  22. Herges T., Wenzel W.
    In silico folding of a three helix protein and characterization of its free-energy landscape in an all-atom force field
    Phys Rev Lett 94 (2005)


2004


  1. Cuevas J. C., Heurich J., Pauly F., Wenzel W., Schon G.
    Towards a theory of electrical transport through atomic and molecular junctions
    Phase Transitions 77, 175-189 (2004)


  2. Eppler W., Hartmann V., Wenzel W.
    Web and Grid Services for Proteomics
    (2004)


  3. Herges T., Schug A., Wenzel W.
    Exploration of the free-energy surface of a three-helix peptide with Stochastic optimization methods
    International Journal of Quantum Chemistry 99, 854-863 (2004)


  4. Herges T., Schug A., Wenzel W.
    Protein structure prediction with Stochastic optimization methods: Folding and misfolding the villin headpiece
    Computational Science and Its Applications - Iccsa 2004, Pt 3 3045, 454-464 (2004)


  5. Herges T., Schug A., Wenzel W.
    Exploration of the Free Energy Surface of a Three Helix Peptide with Stochastic Optimization Methods
    Int. J. Quant. Chem. 99, 854-893 (2004)


  6. Herges T., Schug A., Wenzel W.
    Lecture Notes in Computer Science
    3045, 454-464 (2004)


  7. Herges T., Wenzel W.
    An all-atom force field for tertiary structure prediction of helical proteins
    Biophys J 87, 3100-3109 (2004)


  8. Merlitz H., Burghardt B., Wenzel W.
    Impact of receptor conformation on in silico screening performance
    Chemical Physics Letters 390, 500-505 (2004)


  9. Merlitz H., Herges T., Wenzel W.
    Fluctuation analysis and accuracy of a large-scale in silico screen
    J Comput Chem 25, 1568-1575 (2004)


  10. Merlitz H., Wenzel W.
    High throughput in-silico screening against flexible protein receptors
    Computational Science and Its Applications - Iccsa 2004, Pt 3 3045, 465-472 (2004)


  11. Merlitz H., Wenzel W.
    Impact of receptor flexibility on in-silico screening performance
    Chem. Phys. Lett 390, 500 (2004)


  12. Schug A., Herges T., Verma A., Wenzel W.
    All Atom Protein Structure Prediction with Stochastic Optimization Methods
    Lecture Ser. on Comp. and Comput. Sci. 1, 471-474 (2004)


  13. Schug A., Herges T., Wenzel W.
    All-atom folding of the three-helix HIV accessory protein with an adaptive parallel tempering method
    Proteins-Structure Function and Bioinformatics 57, 792-798 (2004)


  14. Schug A., Wenzel W.
    Predictive in silico all-atom folding of a four-helix protein with a free-energy model
    J Am Chem Soc 126, 16736-16737 (2004)


  15. Schug A., Wenzel W.
    All-atom folding of the trp-cage protein with an adpative parallel tempering method
    Europhysics Letters 67, 307-313 (2004)


  16. Schug A., Wenzel W.
    All-atom folding of the trp-cage protein in an all-atom forcefield
    Europhys. Lett. 67, 307-313 (2004)


  17. Schug A., Wenzel W.
    Predictive in-silico all-atom folding of a four helix protein with a free-energy model
    J. Am. Chem. Soc. 126, 16736-16737 (2004)


  18. Voigt A., Wenzel W., Richter J., Tomczak P.
    The anisotropic quantum antiferromagnet on the Sierpinski gasket: Ground state and thermodynamics
    European Physical Journal B 38, 49-58 (2004)


2003


  1. Balaban T. S., Eichhofer A., Ghiviriga I., Hugo H., Wenzel W.
    meso-Tetrahydropyranylperoxides: Molecular structures in solution, in the crystal, and by DFT calculations and their isomerization to the racemate
    Journal of Organic Chemistry 68, 5331-5338 (2003)


  2. Burghardt H. Merlitz angd B., Wenzel W.
    Application of the Stochastic Tunneling Method to High Throughput Screening
    1, 44-47 (2003)


  3. Cuevas J. C., Heurich J., Pauly F., Wenzel W., Schon G.
    Theoretical description of the electrical conduction in atomic and molecular junctions
    Nanotechnology 14, R29-R38 (2003)


  4. Herges T., Schug A., Merlitz H., Wenzel W.
    Stochastic optimization methods for structure prediction of biomolecular nanoscale systems
    Nanotechnology 14, 1161-1167 (2003)


  5. Hettler M. H., Wenzel W., Wegewijs M. R., Schoeller H.
    Current collapse in tunneling transport through benzene
    Phys Rev Lett 90, - (2003)


  6. Merlitz H., Burghardt B., Wenzel W.
    Application of the stochastic tunneling method to high throughput database screening
    Chemical Physics Letters 370, 68-73 (2003)


  7. Puiggros O. R., Pittner J., Carsky P., Stampfuss P., Wenzel W.
    Multireference Brillouin-Wigner coupled cluster singles and doubles (MRBWCCSD) and multireference doubles configuration interaction (MRD-CI) calculations for the Bergman cyclization reaction
    Collection of Czechoslovak Chemical Communications 68, 2309-2321 (2003)


  8. Schug A., Herges T., Wenzel W.
    Reproducible Protein Folding with the Stochastisc Tunneling Method
    Phys. Rev. Letters 91, 158102 (2003)


  9. Stampfuss P., Wenzel W.
    Accurate multireference calculations of the electron affinity of NO, BO and O-2
    Chemical Physics Letters 370, 478-484 (2003)


  10. Wegewijs M. R., Hettler M., Wenzel W., Schoeller H.
    Negative differential conductance in a benzene-molecular device
    Physica E-Low-Dimensional Systems & Nanostructures 18, 241-242 (2003)


  11. Stampfuss P., Heurich J., Wegewijs M., Hettler M., Cuevas J. C., Schoeller H., Wenzel W., Schon G.
    Molecular transport through single molecules
    , 403-418 (2003)


  12. Schug A., Herges T., Wenzel W.
    Reproducible protein folding with the stochastic tunneling method
    Phys Rev Lett 91 (2003)


  13. Merlitz H., Burghardt B., Wenzel W.
    Stochastic tunneling method for high throughput database screening
    , 44-47 (2003)


  14. Herges T., Schug A., Wenzel W.
    Low energy conformations of a three-helix peptide in an all-atom biomolecular forcefield
    , 90-93 (2003)


2002


  1. Hamacher K., Gros C., Wenzel W.
    Interaction-induced collapse of a section of the Fermi sea in the zigzag Hubbard ladder
    Phys Rev Lett 88, - (2002)


  2. Hamacher K., Stolze J., Wenzel W.
    Disorder induced quantum phase transition in random-exchange spin-1/2 chains
    Phys Rev Lett 89, - (2002)


  3. Herges T., Merlitz H., Wenzel W.
    Stochastic Optimization Methods for Biomolecular Structure Prediction
    J. Ass. Lab. Autom. 7, 98-104 (2002)


  4. Hettler M. H., Schoeller H., Wenzel W.
    Non-linear transport through a molecular nanojunction
    Europhysics Letters 57, 571-577 (2002)


  5. Heurich J., Cuevas J. C., Wenzel W., Schon G.
    Electrical transport through single-molecule junctions: From molecular orbitals to conduction channels
    Phys Rev Lett 88, 256803 (2002)


  6. Kremer K., Müller-Plathe F.
    Multiscale Simulation in Polymer Science
    Mol. Sim. 28, 729 (2002)


  7. Merlitz H., Wenzel W.
    Comparison of stochastic optimization methods for receptor-ligand docking
    Chemical Physics Letters 362, 271-277 (2002)


  8. Mueller-Plathe F.
    Coarse-graining in Polymer Simulation: From the Atomistic to the Mesoscopic Scale and Back
    Chemphyschem 3, 754 (2002)


  9. Site L. Delle, Abrams C. F., Alavi A., Kremer K.
    Polymers near Metal Surfaces: Selective Adsorption and Global Conformations
    Phys. Rev. Lett. 89, 156103 (2002)


  10. Stampfuss P., Wenzel W.
    Benchmark calculations using the individually selecting configuration interaction method
    Molecular Physics 100, 1807-1812 (2002)


  11. T. Herges H. Merlitz, Wenzel W.
    Nano-Physics and Bio-Electronics: A New Odyssey
    , 281-302 (2002)


2001


  1. Stampfuss P., Wenzel W.
    An implementation of the configuration-selecting multi-reference configuration-interaction method on massively parallel architectures
    6, 95-113 (2001)


2000


  1. Stampfuss P., Hamacher K., Wenzel W.
    Massively parallel individually selecting configuration interaction
    Journal of Molecular Structure-Theochem 506, 99-106 (2000)


  2. Mahapatra S., Koppel H., Cederbaum L. S., Stampfuss P., Wenzel W.
    Nonadiabatic wave packet dynamics on the coupled (X)over-tilde(2)A(1)/(A)over-tilde(2)B(2) electronic states of NO2 based on new ab initio potential energy surfaces
    Chemical Physics 259, 211-226 (2000)


  3. Gros C., Valenti R., Alvarez J. V., Hamacher K., Wenzel W.
    Test of the frustrated spin-cluster model to describe the low-temperature physics of NaV2O5
    Physical Review B 62, 14617-14620 (2000)


  4. Stampfuss P., Wenzel W.
    The multi-reference configuration interaction method on massively parallel architectures
    , 165-182 (2000)


1999


  1. Hamacher K., Wenzel W.
    Scaling behaviour of minimization algorithms in asimple model ofprotein folding
    (1999)


  2. Wenzel W., Hamacher K.
    Stochastic Tunneling Approach for Global Optimization of Complex Potential Energy Landscapes
    Phys. Rev. Lett. 82, 3003-3007 (1999)


  3. Wenzel W., Hamacher K.
    Scaling Laws for Protein Folding
    (1999)


  4. Wenzel W., Hamacher K.
    Stochastic tunneling approach for global minimization of complex potential energy landscapes
    Phys Rev Lett 82, 3003-3007 (1999)


  5. Hamacher K., Wenzel W.
    Scaling behavior of stochastic minimization algorithms in a perfect funnel landscape
    Physical Review E 59, 938-941 (1999)


  6. Stampfuss P., Wenzel W., Keiter H.
    The parallel implementation of configuration-selecting multireference configuration interaction method
    J Comput Chem 20, 1559-1570 (1999)


  7. Gros C., Wenzel W.
    Structure of the Hilbert-space of the infinite-dimensional Hubbard model
    European Physical Journal B 8, 569-573 (1999)


1998


  1. Wenzel W., Steiner M. M.
    Brillouin-Wigner based multi-reference perturbation theory for electronic correlation effects
    Journal of Chemical Physics 108, 4714-4724 (1998)


  2. Hamacher K., Wenzel W.
    Scaling behaviour of minimization algorithms in a simple model for protein folding
    , 316-320 (1998)


  3. Stephan F., Wenzel W.
    An algorithm for the multi-reference configuration interaction method on distributed memory architectures
    Journal of Chemical Physics 108, 1015-1022 (1998)


  4. Wenzel W.
    Excitation energies in Brillouin-Wigner-based multireference perturbation theory
    International Journal of Quantum Chemistry 70, 613-622 (1998)


  5. Wenzel W., Steiner M. M., Wilson K. G.
    Scaling behavior of dynamic correlation effects
    International Journal of Quantum Chemistry 70, 147-157 (1998)


1997


  1. Gros C., Wenzel W., Fledderjohann A., Lemmens P., Fischer M., Guntherodt G., Weiden M., Geibel C., Steglich F.
    Magnon-magnon interactions in the spin-Peierls compound CuGeO3
    Physical Review B 55, 15048-15052 (1997)


  2. Steiner M. M., Wenzel W., Wilkins J. W., Wilson K. G.
    Object oriented techniques in large scientific computing projects: Experience with C++
    Computers in Physics 11, 467-473 (1997)


1996


  1. Muthukumar V. N., Gros C., Wenzel W., Valenti R., Lemmens P., Eisener B., Guntherodt G., Weiden M., Geibel C., Steglich F.
    Frustration-induced Raman scattering in CuGeO3
    Physical Review B 54, R9635-R9638 (1996)


  2. Richter J., Gros C., Kruger S. E., Wenzel W.
    Numerical versus exact results for coupled magnetic spin 1/2 layers
    Journal of Magnetism and Magnetic Materials 157, 336-337 (1996)


  3. Richter J., Gros C., Kruger S. E., Wenzel W., Schulenburg J.
    Phase transitions in two-layer spin 1/2 antiferromagnets with competing intra-layer and inter-layer couplings
    Journal of Magnetism and Magnetic Materials 156, 433-434 (1996)


  4. Wenzel W., Steiner M. M., Wilson K. G.
    Multireference basis-set reduction
    International Journal of Quantum Chemistry 60, 1325-1330 (1996)


1995


  1. Gros C., Wenzel W., Richter J.
    The transition from an ordered antiferromagnet to a quantum disordered spin liquid in a solvable bilayer model
    Europhysics Letters 32, 747-752 (1995)


  2. Gros C., Wenzel W., Valenti R., Stolze J.
    EQUATION-OF-MOTION APPROACH TO THE HUBBARD-MODEL IN INFINITE DIMENSIONS
    Journal of Low Temperature Physics 99, 603-605 (1995)


1994


  1. Gros C., Wenzel W., Valenti R., Hulsenbeck G., Stolze J.
    THE MOTT-HUBBARD TRANSITION ON THE D=INFINITY BETHE LATTICE
    Europhysics Letters 27, 299-304 (1994)


  2. Steiner M. M., Wenzel W., Wilson K. G., Wilkins J. W.
    THE EFFICIENT TREATMENT OF HIGHER EXCITATIONS IN CI CALCULATIONS - A COMPARISON OF EXACT AND APPROXIMATE RESULTS
    Chemical Physics Letters 231, 263-268 (1994)


1992


  1. Wenzel W., Wilson K. G.
    BASIS SET REDUCTION IN HILBERT-SPACE
    Phys Rev Lett 69, 800-803 (1992)


1991


  1. Jayaprakash C., Krishnamurthy H. R., Sarker S., Wenzel W.
    METAL-INSULATOR-TRANSITION IN THE HUBBARD-MODEL ON A TRIANGULAR LATTICE
    Europhysics Letters 15, 625-630 (1991)


  2. Sarker S., Jayaprakash C., Krishnamurthy H. R., Wenzel W.
    SPIRAL STATES IN THE SQUARE-LATTICE HUBBARD-MODEL
    Physical Review B 43, 8775-8778 (1991)


  3. Wenzel W., Biham O., Jayaprakash C.
    PERIODIC-ORBITS IN THE DISSIPATIVE STANDARD MAP
    Physical Review A 43, 6550-6557 (1991)


1990


  1. Biham O., Wenzel W.
    UNSTABLE PERIODIC-ORBITS AND THE SYMBOLIC DYNAMICS OF THE COMPLEX HENON MAP
    Physical Review A 42, 4639-4646 (1990)


  2. Chen K., Jayaprakash C., Pandit R., Wenzel W.
    MICROEMULSIONS - A LANDAU-GINZBURG THEORY
    Phys Rev Lett 65, 2736-2739 (1990)


  3. Krishnamurthy H. R., Jayaprakash C., Sarker S., Wenzel W.
    MOTT-HUBBARD METAL-INSULATOR-TRANSITION IN NONBIPARTITE LATTICES
    Phys Rev Lett 64, 950-953 (1990)


  4. Sarker S. K., Krishnamurthy H. R., Jayaprakash C., Wenzel W.
    MEAN-FIELD THEORIES OF HUBBARD AND T-J MODELS
    Physica B 163, 541-543 (1990)


1989


  1. Biham O., Wenzel W.
    CHARACTERIZATION OF UNSTABLE PERIODIC-ORBITS IN CHAOTIC ATTRACTORS AND REPELLERS
    Phys Rev Lett 63, 819-822 (1989)


  2. Krishnamurthy H. R., Jayaprakash C., Wenzel W., Sarker S.
    NEW MEAN FIELD-THEORIES OF THE HUBBARD-MODEL
    Physica C 162, 1447-1448 (1989)


  3. Wenzel W., Ebner C., Jayaprakash C., Pandit R.
    CRITICAL MICELLE CONCENTRATION FROM A LATTICE GAS-MODEL
    Journal of Physics-Condensed Matter 1, 4245-4250 (1989)