Pff Electrostatics, T. Herges, W. Wenzel, An All-atom, Force Field, Tertiary Structure
The atoms of the protein are classi ed into potential types according to their chemical charateristics as described in[1]. The partial charges qiand the screening constants Dij were taken from an...
D. Ackley, G. Hinton, T. Sejnowski, E. Farguell, F. Mazzanti, E. Gómez-ramírez, ...
HOD process. Therefore, there is a tradeoff between memory and computing time. HOD provides a direct solution for the learning algorithm. In comparison, tuning the MC algorithm to provide lower error...
From Computational Biophysics to Systems Biology (CBSB07), (2009)
On Protein-ligand Docking, B. Fischer, W. Wenzel, Ulrich H. E. Hansmann, Jan Meinke, Ipan Mohanty, ...
Proceedings of the NIC Workshop 2007,
Structure of Protein-Protein Complexes (2009)
I. Meliciani, S. M. Gopal, W. Wenzel, Ulrich H. E. Hansmann, Jan H. Meinke, Ipan Mohanty, ...
Proceedings of the NIC Workshop 2008,
Optimization Study, S. M. Gopal, K. V. Klenin, W. Wenzel, Ulrich H. E. Hansmann, Jan Meinke, ...
Proceedings of the NIC Workshop 2007,
Forcefield Validation with the Rosetta Protein Decoy Set (2009)
A. Verma, W. Wenzel, Ulrich H. E. Hansmann, Jan Meinke, Ipan Mohanty, Olav Zimmermann (editors, ...
Proceedings of the NIC Workshop 2007,
H. E. Perez Sanchez, B. Fischer, H. Merlitz, K. Fukuzawa, W. Wenzel, Ulrich H. E. Hansmann, ...
published in
T. Strunk, S. M. Gopal, K. Klenin, W. Wenzel, Ulrich H. E. Hansmann, Jan H. Meinke, ...
published in
Folding of Two Helical Peptide with Free Energy Methods and Molecular Dynamics (2009)
A. Quintilla, W. Wenzel, Ulrich H. E. Hansmann, Jan Meinke, Ipan Mohanty, Olav Zimmermann (editors, ...
Proceedings of the NIC Workshop 2007,
Folds Overnight by 100 Processors (2009)
K. V. Klenin, W. Wenzel, Ulrich H. E. Hansmann, Jan H. Meinke, Ipan Mohanty, Walter Nadler, ...
published in
D. Kokh, W. Wenzel, Ulrich H. E. Hansmann, Jan H. Meinke, Ipan Mohanty, Walter Nadler, ...
published in
Folding and Structure Prediction of Proteins Containing (2009)
Containing Disulfide Bridges, I. Kondov, A. Verma, W. Wenzel, Ulrich H. E. Hansmann, Jan Meinke, ...
published in
H. Sánchez, B. Fischer, H. Merlitz, W. Wenzel, Ulrich H. E. Hansmann, Jan H. Meinke, ...
published in
Electrical Conduction in Molecular Junctions (2009)
Much experimental effort has been devoted in recent years to measure the electrical currentthrough single molecule in covalent contact with metallic electodes. We briefly review the theoretical...
John von Neumann Institute for Computing Electrical Conduction in Molecular Junctions (2009)
P. Stampfuß, J. Heurich, M. Wegewijs, M. Hettler, J. C. Cuevas, H. Schoeller, ...
published in
Schön, G., Xie, F.-Q., Maul, R., Brendelberger, S., Obermair, Ch., Starikov, E.B., ...
Structural disorder is present in almost all experimental measurements of electronic transport through single molecules or molecular wires. To assess its influence on the conductance is...
Independently switchable atomic quantum transistors by reversible contact reconstruction (2009)
Xie, F. -Q., Maul, R., Augenstein, A., Obermair, Ch., Starikov, E. B., Schoen, G., ...
The controlled fabrication of actively switchable atomic-scale devices, in particular transistors, has remained elusive to date. Here we explain operation of an atomic-scale three-terminal device by...
All-atom protein folding simulations with distributed computational resources. (2009)
Strunk, T., Klenin, K., Wenzel, W.
53rd Biophysical Society's Annual Meeting, Boston, Mass., February 28 - March 4, 2009
High throughput in-silico screening with flexible receptors. (2009)
Kokh, D., Perez-Sanchez, H., Fischer, B., Wenzel, W.
53rd Biophysical Society's Annual Meeting, Boston, Mass., February 28 - March 4, 2009
High throughput in-silico screening against flexible protein receptors. (2009)
Perez-Sanchez, H., Fischer, B., Kokh, D., Merlitz, H., Wenzel, W.
Accelrys User Group Meeting, San Diego, Calif., February 18-20, 2009
De novo protein folding with distributed computational resources. (2009)
Verma, A., Strunk, T., Murthy, S., Klenin, K., Wenzel, W.
Winter School on Multiscale Simulation Methods in Molecular Sciences, Jülich, March 2-6, 2009
Modelling flexibility in receptor ligand binding. (2009)
2nd European Conf.for Clinical Nanomedicine, Basel, CH, April 27-29, 2009
Meliciani, I., Perez Sanchez, H.E., Wenzel, W.
Computer Simulation and Theory of Macromolecules 2009, Hünfeld, April 17-18, 2009
Interplay of structural and electronic effects in electronic transport. (2009)
Vortr.: Forschungszentrum Jülich, 21.April 2009
Extracting kinetics information from Monte Carlo simulations of protein folding. (2009)
Computer Simulation and Theory of Macromolecules 2009, Hünfeld, April 17-18, 2009
Strunk, T., Meliciani, I., Wenzel, W.
Computer Simulation and Theory of Macromolecules 2009, Hünfeld, April 17-18, 2009
A free-energy approach for all-atom protein simulation. (2009)
Biophysical Journal, 96(2009) S.3483-94
Conquering the time scale problem in biophysics and materials science. (2009)
MINOTOR Kickoff Meeting, Mons, B, June 23-24, 2009
Two base pair duplexes suffice to build a novel material. (2009)
Meng, M., Ahlborn, C., Bauer, M., Plietzsch, O., Soomro, S.A., Singh, A., ...
ChemBioChem, 10(2009) S.1355-39
All-atom protein folding with free-energy forcefields. (2009)
Verma, A., Gopal, S.M., Schug, A., Herges, T., Klenin, K., Wenzel, W.
Conn, P.M. [Hrsg.]
Single-molecule DNA conductance in water solutions: role of DNA low-frequency dynamics. (2009)
Starikov, E.B., Quintilla, A., Nganou, C., Lee, K.H., Cuniberti, G., Wenzel, W.
Chemical Physics Letters, 467(2009) S.369-74
Behrens, S., Heyman, A., Bürck, J., Wenzel, W., Dgany, O., Shoseyov, O.
European Materials Research Society Spring Meeting, Strasbourg, F, June 8-12, 2009
Doktorandenkolloquium der Landesstiftung Baden-Württemberg, Sonnenbühl, 10.-11.September 2009
Protein structure modelling and drug design. (2009)
Verma, A., Strunk, T., Murthy, S., Klenin, K., Wenzel, W.
Internat.Workshop on Downstream Processing, Mannheim, September 8-9, 2009
Improving binding mode prediction for lipophilic binding with a SASA solvent model. (2009)
Lorenzen, K., Klenin, K., Sanchez, H., Wenzel, W.
Computer Simulation and Theory of Macromolecules 2009, Hünfeld, April 17-18, 2009
Atomistic structure and transport simulations of an atomic quantum switch. (2009)
Maul, R., Starikov, J., Wenzel, W., Schön, G.
CFN Summer School on Nano-Electronics, Bad Herrenalb, September 4-7, 2009
Implementation of backbone flexibility on in-silico drug discovery. (2009)
Annual Molecular Modelling Workshop & Annual International Meeting of the MGMS (Model(l)ing09), Erlangen, September 7-11, 2009
In-silico drug design for nanomedicine. (2009)
Advanced Diagnostics and Drug-Delivery at the Nanoscale : State of the Art and Possible Applications to Orphan Diseases, Trieste, I, October 13-15, 2009
Probing hot spots on protein-protein interfaces with all-atom free-energy simulation. (2009)
Meliciani, I., Klenin, K., Strunk, T., Schmitz, K., Wenzel, W.
Journal of Chemical Physics, 131(2009) S.034114/1-11
Kwiatkowski, J., Nelson, J., Bredas, J.L., Lennartz, C., Wenzel, W.
9th Internat.Symp.on Advanced Organic Photonics, Bunratty, IRL, September 3-4, 2009
Behrens, S., Heyman, A., Maul, R., Essig, S., Steigerwald, S., Quintilla, A., ...
Advanced Materials, 21(2009) S.3515-19
All atom protein folding with world-wide distributed computational resources. (2009)
Strunk, T., Klenin, K., Wenzel, W.
Vortr.: Forschungszentrum Jülich, 1.April 2009
De novo protein structure prediction and folding with free energy models. (2009)
Verma, A., Strunk, T., Murthy, S., Klenin, K., Wenzel, W.
Kolloquium 'Biologie und Gesellschaft', Technische Universität Darmstadt, 22.Oktober 2009
Behrens, S., Habicht, W., Wenzel, W., Böhm, K.J.
Journal of Nanoscience and Nanotechnology, 9(2009) S.6858-65
Physical Review B, 80(2009) S.045424/1-11
Analysis of charge transport pathways in disordered organic conductors. (2009)
Wenzel, W., Kwiatkowski, J.J., Nelson, J., Li, H., Bredas, L., Lennartz, C.
Heremans, P.L. [Hrsg.]
Gopal, S.M., Klenin, K., Wenzel, W.
Proteins: Structure, Function, and Bioinformatics, 77(209) S.330-41
Folding path and funnel scenarios for two small disulfide-bridged proteins. (2009)
Kondov, I., Verma, A., Wenzel, W.
Biochemistry, 48(2009) S.8195-8205
Perez-Sanchez, H.E., Wenzel, W.
Fischer, S. [Hrsg.]
Analysis and Optimization of the Flex-Screen Docking Approach Using DUD Benchmarking Database (2008)
D. Kokh, B. Fischer, W. Wenzel, Ulrich H. E. Hansmann, Jan Meinke, Ipan Mohanty, ...
Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and...
Xie, F. -Q., Maul, R., Brendelberger, S., Obermair, Ch., Starikov, E. B., Wenzel, W., ...
The controlled fabrication of well-ordered atomic-scale metallic contacts is of great interest: it is expected that the experimentally observed high percentage of point contacts with a conductance at...
The MONK's Problems APerformance Comparison of Di erent Learning Algorithms (2008)
S. B. Thrun, J. Bala, E. Bloedorn, I. Bratko, B. Cestnik, J. Cheng, ...
Once upon a time, in July 1991, the monks of Corsendonk Priory were faced with a school held in their priory, namely the 2 nd European Summer School on Machine Learning. After listening more than one...
Massively Parallel Individually Selecting Configuration Interaction: A Progress Report (2008)
P. Stampfuß, W. Wenzel, Horst Rollnik Dietrich Wolf, P. Stampfuß, W. Wenzel
Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and...
Strunk, T., Gopal, S.M., Meliciani, I., Klenin, K., Wenzel, W.
Joint Meeting of the Biophysical Society, 52nd Annual Meeting and 16th Internat.Biophysics Congress, Long Beach, Calif., February 2-6, 2008
Conquering the time scale problem in biophysics and materials science. (2008)
4th WSEAS Internat.Conf.on Mathematical Biology and Ecology (MABE'08), Acapulco, MEX, January 25-27, 2008
Kwiatkowski, J., Nelson, J., Bredas, J.L., Lennartz, C., Wenzel, W.
Organic Optoelectronics and Photonics : Part of Photonics Europe, Strasbourg, F, April 7-11, 2008
Atomistic structure and transport simulations of an atomic quantum switch. (2008)
Maul, R., Starikov, J., Wenzel, W., Schön, G.
6th Rencontres de Moriond in Mesoscopic Physics, La Thuile, I, March 8-15, 2008
Fischer, R., Schimmel, T., Richter, W., Wenzel, W.
Symp.Biomaterialien/Biokompatibilität, Tübingen, 10.April 2008
Engrailed homeodomain folds overnight by 100 processors. (2008)
Hansmann, U.H.E. [Hrsg.]
Meliciani, I., Schmitz, K., Strunk, T., Wenzel, W.
Workshop on Computer Simulation and Theory of Macromolecules, Hünfeld, April 18-19, 2008
Strunk, T., Gopal, S.M., Klenin, K., Wenzel, W.
Workshop 'Computer Simulation and Theory of Macromolecules', Hünfeld, April 18-19, 2008
High throughput in-silico screening against flexible protein receptors. (2008)
Sanchez, H., Fischer, B., Merlitz, H., Wenzel, W.
Hansmann, U.H.E. [Hrsg.]
High throughput in-silico screening with target flexibility. (2008)
Kokh, D., Sanchez, H., Wenzel, W.
EMBL Conf.on Chemical Biology, Heidelberg, October 8-11, 2008
All atom protein folding with world-wide distributed computational resources. (2008)
Strunk, T., Klenin, K., Wenzel, W.
1st Portuguese-Spanish-British Joint Biophysics Congress 2008, Lisboa, P, July 10-13, 2008
High throughput in-silico screening with flexible receptors. (2008)
Kokh, D., Sanchez, H., Fischer, B., Wenzel, W.
Latest Advances in Drug Discovery Informatics, Hyderabad, IND, December 19-20, 2008
Xie, F.Q., Maul, R., Brendelberger, S., Obermair, Ch., Starikov, E.B., Wenzel, W., ...
Applied Physics Letters, 93(2008) S.043103/1-3
Strunk, T., Hoffgaard, F., Klenin, K., Wenzel, W.
EMBO Conf.on Critical Assessment of Techniques for Protein Structure Prediction (CASP8), Cagliari, I, December 3-7, 2008
Protein modeling with world-wide distributed computational resources. (2008)
Strunk, T., Klenin, K., Wenzel, W.
2008 China-Germany Symp.on Frontiers in Soft Matter, Beijing, China, October 30 - November 4, 2008
Fischer, B., Fukuzawa, K., Wenzel, W.
Proteins: Structure, Function, and Bioinformatics, 70(2008) S.1264-73
Conformational landscape of the HIV-V3 hairpin loop from all-atom free-energy simulations. (2008)
Journal of Chemical Physics, 128(2008) S.105103/1-6
Kim, H.G., Kurth, I., Lan, F., Meliciani, I., Wenzel, W., Eom, S.H., ...
American Journal of Human Genetics, 83(2008) S.511-19
Conformational dependence of DNA ballistic conductivity. (2008)
Starikov, E. B., Quintilla, A., Lee, K. H., Wenzel, W.
Journal of Chemical Physics, 129(2008) S.131191/1-5
Independently switchable atomic quantum transistors by reversible contact reconstruction. (2008)
Xie, F.Q., Maul, R., Augenstein, A., Obermair, Ch., Starikov, E.B., Schön, G., ...
Nano Letters, 8(2008) S.4493-97
Simulating charge transport in tris(8-hydroxyquinoline) aluminium (Alq§3). (2008)
Kwiatkowski, J.J., Nelson, J., Li, H., Bredas, J.L., Wenzel, W., Lennartz, C.
Physical Chemistry Chemical Physics, 10(2008) S.1852-58
Meliciani, I., Gopal, S.M., Wenzel, W.
Hansmann, U.H.E. [Hrsg.]
High throughput in-silico screening with flexible receptors. (2008)
Kokh, D., Sanchez, H., Fischer, B., Wenzel, W.
2008 Accelrys European User Group Meeting, Divonne-les-Bains, F, December 9-12, 2008
M. Noronha, M. Wagner, W. Wenzel, J. Wirnitzer, N.A. Dumont, L. Gaul
this paper. All approaches use the same familiy of interpolation functions on the boundary \Gamma. The displacement and traction fields on the boundary, u \Gamma and t \Gamma , are approximated by...
Massively Parallel Individually Selecting Configuration Interaction: A Progress Report (2007)
P. Stampfu, P. Stampfu, W. Wenzel, W. Wenzel
Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and...
Massively parallel individually selecting configuration interaction � Abstract (2007)
P. Stampfuß, K. Hamacher, W. Wenzel
We report on the implementation and initial applications of an integral-driven algorithm of the configuration-selecting multireference configuration interaction method for massively parallel...
Water molecules in nanotubes: a molecular dynamics study. (2007)
Quintilla, A., Verma, A., Hennrich, F., Wenzel, W.
Gromacs Workshop, Espoo, SF, February 26 - March 1, 2007
DNA conductivity: most recent theoretical results. (2007)
Starikov, E.B., Wenzel, W., Van Zalinge, H., Nichols, R.J., Bates, A.D., Schiffrin, D.J.
3rd Internat.Symp.on Complex Materials, Kerkrade, NL, March 18-21, 2007
Virtual-screening with continuous receptor flexibility. (2007)
Fischer, B., Merlitz, H., Wenzel, W.
51st Biophysical Society Annual Meeting, Baltimore, Md., March 3-7, 2007
Influence of vibrational modes on the electronic properties of DNA. (2007)
Schmidt, B., Hellter, M., Schön, G., Starikov, E., Wenzel, W.
71.Jahrestagung der Deutschen Physikalischen Gesellschaft und DPG Frühjahrstagung des Arbeitskreises Festkörperphysik, Fachverband Tiefe Temperaturen, Regensburg, 26.-30.März 2007
Von der Proteinsequenz zum Medikament. (2007)
labor&more, (2007) Nr.2, S.32
Massively parallel all atom protein folding in a single day. (2007)
Verma, A., Gopal, S.M., Schug, A., Oh, J.S., Klenin, K., Lee, K.H., ...
ParCo 2007 : Internat.Conf.on Parallel Computing, Jülich, September 4-7, 2007
Nanoscale simulation of electronic transport: from OLED to DNA. (2007)
China-German Joint Symposium on Nanotechnology 2007, Beijing, China, June 2, 2007
Massively parallel all-atom protein folding in a single day. (2007)
Verma, A., Murthy, S., Oh, S., Lee, K.H., Wenzel, W.
Workshop on Computer Simulation and Theory of Macromolecules, Hünfeld, April 20-21, 2007
De novo protein structure prediction and folding with free energy models. (2007)
Verma, A., Murthy, S., Wenzel, W.
21st 'Darmstadt' Molecular Modeling Workshop, Erlangen, May 15-16, 2007
Perez Sanchez, H.E., Fischer, B., Merlitz, H., Wenzel, W.
Workshop on Computer Simulation and Theory of Macromolecules, Hünfeld, April 20-22, 2007
Towards a universal free energy forcefield for all atom protein folding. (2007)
Verma, A., Gopal, S.M., Wenzel, W.
Workshop on Computer Simulations of Soft Matter and Biosystems, Heidelberg, March 14-16, 2007
Aggregation of the beta-amyloid proteins: Monte Carlo optimization study. (2007)
Gopal, S.M., Klenin, K.V., Wenzel, W.
From Computational Biophysics to Systems Biology (CBSB07), Workshop, Jülich, May 2-4, 2007
Perez Sanchez, H.E., Fischer, B., Merlitz, H., Wenzel, W.
Workshop on Computer Simulation and Theory of Macromolecules, Hünfeld, April 20-21, 2007
De-novo folding of a DNA binding zinc finger motif in an all-atom free energy forcefield. (2007)
51st Biophysical Society Annual Meeting, Baltimore, Md., March 3-7, 2007
All-atom protein folding using an improved free-energy forcefield. (2007)
51st Biophysical Society Annual Meeting, Baltimore, Md., March 3-7, 2007
Quintilla, A., Starikov, E., Wenzel, W.
From Computational Biophysics to Systems Biology (CBSB07), Workshop, Jülich, May 2-4, 2007
High Throughput Simulations Methoden zum Protein-Liganden Docking. (2007)
Vortr.: Universität Dortmund, 19.April 2007
From Computational Biophysics to Systems Biology (CBSB07) : Workshop on Computational Biology, Jülich, May 2-4, 2007
Accuracy of binding mode prediction with a cascadic stochastic tunneling method. (2007)
Fischer, B., Basili, S., Merlitz, H., Wenzel, W.
Proteins: Structure, Function and Bioinformatics, 68(2007) S.195-204
21st 'Darmstadt' Molecular Modeling Workshop, Erlangen, May 15-16, 2007
Charge-switchable molecular magnet and spin blockade of tunneling. (2007)
Romeike, C., Wegewijs, M.R., Ruben, M., Wenzel, W., Schöller, H.
Physical Review B, 75(2007) S.064404/1-8
Quintilla, A., Starikov, E., Wenzel, W.
Journal of Chemical Theory and Computation, 3(2007) S.1183-92
Journal of Physics: Condensed Matter, 19(2007) S.285213/1-9
Workshop 'Structure and Functions of Biomolecules II' Bedlewo, PL, May 11-13, 2006
All-atom folding studies of a DNA binding protein in a free-energy force field. (2007)
Workshop 'Structure and Functions of Biomolecules II' Bedlewo, PL, May 11-13, 2006
All-atom folding studies of a DNA binding protein in a free-energy force field. (2007)
Journal of Physics: Condensed Matter, 19(2007) S.285210/1-7
Protein structure prediction by all-atom free-energy refinement. (2007)
BMC Structural Biology, (2007) 7:12
Strijowski, U., Hirsch, T., Quintilla, A., Wenzel, W., Eichler, J.
International Journal of Peptide Research and Therapeutics, 13(2007) S.245-50
High troughput in-silico screening with flexible receptors. (2007)
Perez Sanchez, H.E., Fischer, B., Merlitz, H., Wenzel, W.
Workshop 'Methods of Molecular Simulation', Heidelberg, September 24-26, 2007
Kwiatkowski, J., Nelson, J., Li, H., Bredas, J.L., Wenzel, W., Lennartz, C.
European Conf.on Molecular Electronics (ECME 2007), Metz, F, September 5-8, 2007
High throughput in-silico screening with target flexibility. (2007)
European Conf.on Complex Systems (ECCS 2007), Dresden, October 1-5, 2007
Folding and structure prediction of proteins containing disulfide bridges. (2007)
Kondov, I., Verma, A., Wenzel, W.
Hansmann, U.H.E. [Hrsg.]
High througput in-silico screening against flexible protein receptors. (2007)
Perez Sanchez, H.E., Fischer, B., Merlitz, H., Wenzel, W.
From Genomes to In Silico and Back : Meeting of the Spanish Systems Biology Network (REBS), Murcia, E, November 15-16, 2007
All-atom de novo protein folding with a scalable evolutionary algorithm. (2007)
Verma, A., Gopal, S.M., Oh, J.S., Lee, K.H., Wenzel, W.
Journal of Computational Chemistry, 28(2007) S.2552-58
Diameter sorting of carbon nanotubes by gradient centrifugation: role of endohedral water. (2007)
Hennrich, F., Arnold, K., Lebedkin, S., Quintilla, A., Wenzel, W., Kappes, M.M.
physica status solidi (b), 244(2007) S.2896-900
Tertiary structure prediction of proteins with disulfide bridges. (2007)
Kondov, I., Verma, A., Wenzel, W.
Workshop 'Methods of Molecular Simulation' (MMS06), Heidelberg, September 20-22, 2006
Charge-induced modulation of magnetic interactions in a [2x2] metal-organic grid-complex. (2006)
Romeike, C., Wegewijs, M.R., Wenzel, W., Ruben, M., Schoeller, H.
International Journal of Quantum Chemistry, 106(2006) S.994-1000
Basin hopping simulations for all-atom protein folding. (2006)
Verma, A., Schug, A., Lee, K.H., Wenzel, W.
Journal of Chemical Physics, 124(2006) S.044515/1-10
Influence of vibrations on electronic transport through DNA. (2006)
Schmidt, B., Hettler, M., Schön, G., Starikov, E.B., Wenzel, W.
DPG Spring Meeting of the Divison Condensed Matter, 21st General Conf.of the Condensed Matter Division of the European Physical Society, Dresden, March 26-31, 2006
De novo protein structure prediction and folding. (eingeladen) (2006)
Verma, A., Murthy, S., Lee, K.H., Starikov, E., Wenzel, W.
Vortr.: Gesellschaft für Biotechnologische Forschung, Braunschweig, 24.März 2006
High troughput in-silico screening against flexible protein receptors. (2006)
Fischer, B., Merlitz, H., Wenzel, W.
Vortr.: Sanofi-Aventis AG, Frankfurt, 1.Februar 2006
Biophysical Journal, 90(2006) S.4273-80
A new ligand field approach to linear transition metal dihalides. (2006)
Vogel, M., Weber, W., Wenzel, W.
Journal of Chemical Physics, 125(2006) S.034106/1-6
Variable-temperature measurements of the single-molecule conductance of double-stranded DNA. (2006)
Van Zalinge, H., Schiffrin, D.J., Bates, A.D., Starikov, E.B., Wenzel, W., Nichols, R.J.
Angewandte Chemie International Edition, 45(2006) S.5499-5502
High throughput in-silico screening of large ligand databases for rational drug design. (2006)
Merlitz, H., Fischer, B., Wenzel, W.
Starikov, E.B. [Hrsg.]
All-atom protein folding with stochastic optimization methods. (2006)
Schug, A., Verma, A., Lee, K.H., Wenzel, W.
Starikov, E.B. [Hrsg.]
Starikov, E.B., Tanaka, S., Kurita, N., Sengoku, Y., Natsume, T., Quintilla, A., ...
Starikov, E.B. [Hrsg.]
Starikov, E.B., Fujita, T., Watanabe, H., Sengoku, Y., Tanaka, S., Wenzel, W.
Molecular Simulation, 32(2006) S.759-64
Angewandte Chemie International Edition, 45(2006) S.7726-28
De novo all atom folding of helical proteins. (2006)
Verma, A., Murthy, S., Lee, K.H., Starikov, E., Wenzel, W.
Meinke, J. [Hrsg.]
An improved evolutionary strategy for protein structure prediction. (2006)
Gopal, S.M., Lee, K.H., Wenzel, W.
Meinke, J. [Hrsg.]
Stochastic optimization methods for protein folding. (2006)
Schug, A., Herges, T., Verma, A., Wenzel, W.
Julien, J.P. [Hrsg.]
High throughput in-silico screening with target flexibility. (2006)
Vortr.: Deutsches Krebsforschungszentrum, Heidelberg, 9.Februar 2006
High throughput in-silico screening with target flexibility using FlexScreen. (2006)
Accelrys European Science Forum 2006, Heidelberg, November 28, 2006
Charge-induced maximal spin states of a polynuclear transition-metal complex (2005)
Romeike, C., Wegewijs, M. R., Ruben, M., Wenzel, W., Schoeller, H.
We theoretically investigate the ground state spin of a polynuclear transition-metal complex as a function of the number of added electrons taking into account strong electron correlations. Our...
Reproducible in-silico protein folding at the all atom level. (2005)
Schug, A., Herges, T., Wenzel, W.
7th Congress of the World Association of Theoretically Oriented Chemists (WATOC), Cape Town, ZA, January 16-21, 2005
High throughput in-silico screening against flexible protein receptors. (2005)
7th Congress of the World Association of Theoretically Oriented Chemists (WATOC), Cape Town, ZA, January 16-21, 2005
Wenzel, W., Schug, A., Verma, A.
March Meeting of the American Physical Society, Los Angeles, Calif., March 21-25, 2005
March Meeting of the American Physical Society, Los Angeles, Calif., March 21- 25, 2005
Predictive in silico all-atom folding of a four-helix protein with a free-energy model. (2005)
Journal of the American Chemical Society, 126(2004) S.16736-37
Physical Review Letters, 94(2005) S.018101/1-4
Biomolecular structure prediction with stochastic optimization methods. (2005)
Vortr.: Universität Dortmund, 25.Januar 2005
The Journal of Chemical Physics, 122(2005) S.024110/1-5
All-atom protein folding with stochastic optimization methods. (2005)
Schug, A., Verma, A., Lee, H.K., Wenzel, W.
Vortr.: Institute of Health Biosciences, Tokushima University, J, 4.August 2005
Gros, C., Hamacher, K., Wenzel, W.
Europhysics Letters, 69(2005) S.616-22
All atom protein structure prediction with stochastic optimization methods. (2005)
Wenzel, W., Herges, T., Schug, A., Verma, A.
Physik seit Albert Einstein : 69.Jahrestagung der DPG, Berlin, 4.-9.März 2005
Free-energy landscape of the villin headpiece in an all-atom force field. (2005)
Structure, 13(2005) S.661-68
Predictive all-atom protein folding with stochastic optimization methods. (2005)
Wenzel, W., Lee, H.K., Verma, A.
15th IUPAB and 5th EBSA Internat.Biophysics Congress, Montpellier, F, August 27 - September 1, 2005
All atom protein folding with stochastic optimization methods. (2005)
Schug, A., Verma, A., Lee, K.H., Wenzel, W.
17th Internat.Conf.on Systems Research, Informatics and Cybernetics, Baden-Baden, August 1-7, 2005
Evaluation and case studies of FlexScreen (a Docking program with receptor-flexibility). (2005)
Workshop on Computer Simulation and Theory of Macromolecules, Hünfeld, April 22-24, 2005
All atom protein folding in a transferable free energy forcefield. (2005)
Verma, A., Schug, A., Wenzel, W.
Workshop on Computer Simulation and Theory of Macromolecules, Hünfeld, April 22-24, 2005
Energy landscape paving simulations of the trp-cage protein. (2005)
Schug, A., Wenzel, W., Hansmann, U.H.E.
Journal of Chemical Physics, 122(2005) S.94711/1-7
Investigation of the parallel tempering method for protein folding. (2005)
Schug, A., Herges, T., Verma, A., Wenzel, W.
Journal of Physics: Condensed Matter, 17(2005) S.S1641-S1650
Investigation of the parallel tempering method for protein folding. (2005)
Schug, A., Herges, T., Verma, A., Wenzel, W.
Workshop on the Structure and Function of Biomolecules, Bedlewo, PL, May 13-15, 2004
Biomolecular structure prediction with stochastic optimization problems. (2005)
Dechema-Symp., Magdeburg, 10.Oktober 2005
Increasing diversity in in-silico screening with target flexibility. (2005)
Fischer, B., Merlitz, H., Wenzel, W.
1st Internat.Symp.on Computational Life Science (CompLife'05), Konstanz, September 25-27, 2005
Molecular electronics: from single molecules to DNA. (2005)
Vortr.: School of Science and Technology, Kobe University, J, 1.August 2005
Accurate multireference calculations of the electronic structure of TiF§2 and TiCl§2. (2005)
Chemical Physics Letters, 413(2005) S.42-46
Starikov, E.B., Tanaka, S., Kurita, N., Sengoku, Y., Natsume, T., Wenzel, W.
European Physical Journal E, 18(2005) S.437-45
Multireference calculations of the electronic structure of VF§2 and VCl§2. (2005)
Journal of Chemical Physics, 123(2005) S.194110/1-5
Comparison of stochastic optimization methods for all-atom folding of the Trp-cage protein. (2005)
Schug, A., Herges, T., Verma, A., Lee, K.H., Wenzel, W.
ChemPhysChem, 6(2005) S.2640-46
Increasing diversity in in-silico screening with target flexibility. (2005)
Fischer, B., Merlitz, H., Wenzel, W.
Berthold, M.R. [Hrsg.]
Biomolecular structure prediction stochastic optimization methods. (2005)
Schug, A., Fischer, B., Verma, A., Merlitz, H., Wenzel, W., Schoen, G.
Advanced Engineering Materials, 7(2005) S. 1005-09
Voigt,A., Wenzel,W., Richter,J., Tomczak,P.
We investigate an antiferromagnetic s=1/2 quantum spin system with anisotropic spin exchange on a fractal lattice, the Sierpinski gasket. We introduce a novel approximative numerical method, the...
Voigt, A., Wenzel, W., Richter, J., Tomczak, P.
We investigate an antiferromagnetic s=1/2 quantum spin system with anisotropic spin exchange on a fractal lattice, the Sierpinski gasket. We introduce a novel approximative numerical method, the...
Puiggros, O.R., Pittner, J., Carsky, P., Stampfuss, P., Wenzel, W.
Collection of Czechoslovak Chemical Communications, 68(2003) S.2309-21
Stochastic optimization methods for structure prediction of biomolecular nanoscale systems. (2004)
Herges, T., Schug, A., Merlitz, H., Wenzel, W.
Nanotechnology, 14(2003) S.1161-67
Towards a theory of electrical transport through atomic and molecular junctions. (2004)
Cuevas, J.C., Heurich, J., Pauly, F., Wenzel, W., Schön, G.
Phase Transitions, 77(2004) S.175-89
Electron tunneling through a single Co-complex. (2004)
Wegewijs, M., Romeike, C., Wenzel, W., Schoeller, H.
Frühjahrstagung des Arbeitskreises Festkörperphysik (AKF) der DPG, Fachverband Tiefe Temperaturen, Regensburg, 8.-12.März 2004
Charge-induced modulation of magnetic interactions in a [2x2] metallo-organic grid-complex. (2004)
Romeike, C., Wegewijs, M.R., Wenzel, W., Schoeller, H.
Frühjahrstagung des Arbeitskreises Festkörperphysik (AKF) der DPG, Fachverband Magnetismus, Regensburg, 8.-12.März 2004
Nonequilibrium-transport through metallic point contacts and single-molecule junctions. (2004)
Pauly, F., Heurich, J., Cuevas, J.C., Wenzel, W., Schön, G.
Frühjahrstagung des Arbeitskreises Festkörperphysik (AKF) der DPG, Symposium Organic and Hybrid Systems for Future Electronics, Regensburg, 8.-12.März 2004 (Poster)
High-throughput in-silico screening against flexible protein receptors. (2004)
Vortr.: 4SC AG, München, 16.Januar 2004
Voigt, A., Wenzel, W., Richter, J., Tomczak, P.
European Physical Journal B, 38(2004) S.49-58
Impact of receptor conformation on in silico screening performance. (2004)
Merlitz, H., Burghardt, B., Wenzel, W.
Chemical Physics Letters, 390(2004) S.500-05
Herges, T., Schug, A., Wenzel, W.
Lagana, A. [Hrsg.]
Fluctuation analysis and accuracy of a large-scale in silico screen. (2004)
Merlitz, H., Herges, T., Wenzel, W.
Journal of Computational Chemistry, 25(2004) S.1568-75
All-atom folding of the trp-cage protein with an adpative parallel tempering method. (2004)
Europhysics Letters, 67(2004) S.307-13
Herges, T., Schug, A., Wenzel, W.
4. congress of the International Society for Theoretical Chemical Physics (ICTCP-IV), Marly-le-Roi, F, July 9-16, 2002
Current collapse in tunneling transport through benzene. (2004)
Hettler, M., Wenzel, W., Wegewijs, M., Schoeller, H.
Laudon, M. [Hrsg.]
Low energy conformations of a three-helix peptide in a all-atom biomolecular forcefield. (2004)
Herges, T., Schug, A., Wenzel, W.
Laudon, M. [Hrsg.]
Stochastic tunneling method for high throughput database screening. (2004)
Merlitz, H., Burghardt, B., Wenzel, W.
Laudon, M. [Hrsg.]
Heurich, J., Cuevas, J.C., Wenzel, W., Schön, G.
Laudon, M. [Hrsg.]
Biomolecular structure prediction with stochastic optimization methods. (2004)
Schug, A., Herges, T., Wenzel, W.
Vortr.: IBM Laboratories, Zürich, CH, 24.März 2004
Reproducible in-silico folding of a three helix peptide in an all-atom forcefield. (2004)
Computational Science and its Applications (ICCSA 2004), Assisi, I, May 14-17, 2004
All atom protein structure prediction with stochastic optimization methods. (2004)
Schug, A., Herges, T., Wenzel, W.
Computer Simulation and Theory of Macromolecules, Bad Hünfeld, 7.-9.Mai 2004
All atom protein structure prediction with stochastic optimization methods. (2004)
Schug, A., Herges, T., Wenzel, W.
Internat.Conf.of Computational Methods in Sciences and Engineering (ICCMSE 2004), Vouliagmeni, GR, November 19-23, 2004
Stampfuss, P., Vogel, M., Wenzel, W.
Krause, E. [Hrsg.]
An all-atom force field for tertiary structure predictionof helical proteins. (2004)
Biophysical Journal, 87(2004) S.3100-09
Schug, A., Herges, T., Wenzel, W.
Proteins: Structure, Function and Bioinformatics, 57(2004) S.792-98
We report the reproducible first-principles folding of the 40 amino acid, three-helix headpiece of the HIV accessory protein in a recently developed all-atom free-energy forcefield. Six of twenty...
INSTITUTE OF PHYSICS PUBLISHING NANOTECHNOLOGY (2003)
Stochastic optimization methods for structure prediction of biomolecular nanoscale systems
Nonequilibrium-transport through single-molecule junctions. (2003)
Pauly, F., Heurich, J., Cuevas, J.C., Wenzel, W., Schön, G.
Frühjahrstagung des Arbeitskreises Festkörperphysik (AKF) der DPG, Symposium computational nanoscience - from materials to biology (SYCN), Dresden, 24.-28. März 2003
Conductance of a hydrogen molecule. (2003)
Heurich, J., Pauly, F., Cuevas, J.C., Wenzel, W., Schön, G.
Frühjahrstagung des Arbeitskreises Festkörperphysik (AKF) der DPG, Fachverband Tiefe Temperaturen (TT), Dresden, 24.-28. März 2003
Electron tunneling transport through single transition-metal complexes. (2003)
Romeike, C., Wegewijs, M., Wenzel, W., Schoeller, H.
Frühjahrstagung des Arbeitskreises Festkörperphysik (AKF) der DPG, Fachverband Tiefe Temperaturen (TT), Dresden, 24.-28. März 2003
Current collapse in tunneling transport through benzene. (2003)
Hettler, M.H., Wenzel, W., Wegewijs, M.R., Schoeller, H.
Physical Review Letters, 90(2003) S.076805/1-4
Application of the stochastic tunneling method to high throughput database screening. (2003)
Merlitz, H., Burghardt, B., Wenzel, W.
Chemical Physics Letters, 370(2003) S.68-73
Accurate multireference calculations of the electron affinity of NO, BO and O§2. (2003)
Chemical Physics Letters, 370(2003) S.478-84
Balaban, T.S., Eichhöfer, A., Ghiviriga, I., Hugo, H., Wenzel, W.
Journal of Organic Chemistry, 68(2003) S.5331-5338
Negative differential conductance in a benzene-molecular device. (2003)
Wegewijs, M.R., Hettler, M., Wenzel, W., Schöller, H.
23rd Internat.Conf.on Low Temperature Physics (LT23), Hiroshima, J, August 20-27, 2002
Theoretical description of the electrical conduction in atomic and molecular junctions. (2003)
Cuevas, J.C., Heurich, J., Pauly, F., Wenzel, W., Schön, G.
Nanotechnology, 14(2003) 8, R29-R38
Reproducible protein folding with the stochastic tunneling method. (2003)
Schug, A., Herges, T., Wenzel, W.
Physical Review Letters, 91(2003) 15, 8102
Conductance of a hydrogen molecule (2002)
Heurich, J., Pauly, F., Cuevas, J. C., Wenzel, W., Schoen, Gerd
Recently Smit et al. [Nature 419, 906 (2002)] have reported that a single hydrogen molecule can form a bridge between Pt electrodes, which has a conductance close to one quantum unit, carried by a...
A new two-pole accretion polar: RX J1846.9+5538 (2002)
Schwarz, R., Greiner, J., Tovmassian, G. H., Zharikov, S. V., Wenzel, W.
We report the discovery of a new, bright (V = 17 mag) AM Her system as the optical counterpart of the soft ROSAT All-Sky-Survey source RX J1846.9+5538 (= 1RXS J184659.4+553834). Optical photometric...
Current collapse in tunneling transport through benzene (2002)
Hettler, M. H., Wenzel, W., Wegewijs, M. R., Schoeller, H.
We investigate the electrical transport through a system of benzene coupled to metal electrodes by electron tunneling. Using electronic structure calculations, a semi--quantitative model for the...
A new two-pole accretion polar: RX J1846.9+5538 (2002)
Schwarz, R., Greiner, J., Tovmassian, G.H, Zharikov, S.V, Wenzel, W.
We report the discovery of a new, bright (V similar to 17(m)) AM Her system as the optical counterpart of the soft ROSAT All- Sky-Survey source RX J1846.9+5538 (=1RXS J184659.4+553834). Optical...
Non-linear electronic transport through a benzene molecule. (2002)
Wegewijs, M., Hettler, M., Schoeller, H., Wenzel, W.
Frühjahrstagung des Arbeitskreises Festkörperphysik (AKF) der DPG, Regensburg, 11.-15.März 2002
Heurich, J., Cuevas, J.C., Wenzel, W., Schön, G.
Frühjahrstagung des Arbeitskreises Festkörperphysik (AKF) der DPG, Regensburg, 11.-15.März 2002
Non-linear transport through a molecular nanojunction. (2002)
Hettler, M.H., Schoeller, H., Wenzel, W.
Europhysics Letters, 57(2002) S.571-77
Interaction-induced collapse of a section of the Fermi sea in the zigzag Hubbard ladder. (2002)
Hamacher, K., Gros, C., Wenzel, W.
Physical Review Letters, 88(2002) S.7203/1-4
Benchmark calculations using the individually selecting configuration interaction. (2002)
Molecular Physics, 100(2002) S.1807-12
Heurich, J., Cuevas, J.C., Wenzel, W., Schön, G.
Physical Review Letters, 88(2002) S.256803/1-4
Disorder induced quantum phase transition in random-exchange spin-1/2 chains. (2002)
Hamacher, K., Stolze, J., Wenzel, W.
Physical Review Letters, 89(2002) S.127202/1-4
Comparison of stochastic optimization methods for receptor-ligand docking. (2002)
Chemical Physics Letters, 362(2002) S.271-77
Massively parallel individually selecting configuration interaction: a progress report. (2002)
Rollnik, H. [Hrsg.]
Stochastic optimization methods for biomolecular structure prediction. (2002)
Herges, T., Merlitz, H., Wenzel, W.
Journal of the Association for Laboratory Automation, 7(2002) Nr.3, S.98-104
Disorder Induced Quantum Phase Transition in Random-Exchange Spin-1/2 Chains (2001)
Hamacher, K., Stolze, J., Wenzel, W.
We investigate the effect of quenched bond-disorder on the anisotropic spin-1/2 (XXZ) chain as a model for disorder induced quantum phase transitions. We find non-universal behavior of the average...
Heurich, J., Cuevas, J. C., Wenzel, W., Schoen, G.
We present an atomistic theory of electronic transport through single organic molecules that reproduces the important features of the current-voltage characteristics observed in recent experiments....
Heavy metal interactions in soils and implications for soil microbial biodiversity (2001)
Naidu, Ravendra, Krishnamurti, Gummuluru S R, Bolan, Nanthi, Wenzel, W, Megharaj, Mallavarapu
Heavy metal interactions in soils and implications for soil microbial biodiversity (2001)
Naidu, Ravendra, Krishnamurti, Gummuluru S R, Bolan, Nanthi, Wenzel, W, Megharaj, Mallavarapu
Heavy metal interactions in soils and implications for soil microbial biodiversity (2001)
Naidu, Ravendra, Krishnamurti, Gummuluru S R, Bolan, Nanthi, Wenzel, W, Megharaj, Mallavarapu
We investigate a novel stochastic technique for the global optimization of complex potential energy surfaces (PES) that avoids the freezing problem of simulated annealing by allowing the dynamical...
The DIRC detector at Babar (1999)
Adam, I., Aleksan, R., Aston, D., Bailly, P., Beigbeder, C., Benayoun, M., ...
A dedicated particle identification system based on the Detection of Internally Reflected Cherenkov (DIRC) light will be used in the BaBar detector. We provide an overview of the DIRC concept,...
The DIRC detector at Babar (1999)
Adam, I., Aleksan, R., Aston, D., Bailly, P., Beigbeder, C., Benayoun, M., ...
A dedicated particle identification system based on the Detection of Internally Reflected Cherenkov (DIRC) light will be used in the BaBar detector. We provide an overview of the DIRC concept,...
Structure of the Hilbert-space of the infinite-dimensional Hubbard model (1998)
An iterative procedure for the explicit construction of the nontrivial subspace of all symmetry-adapted configurations with non-zero weight in the ground-state of the infinite-dimensional Hubbard...
The Scaling Behaviour of Stochastic Minimization Algorithms in a Perfect Funnel Landscape (1998)
We determined scaling laws for the numerical effort to find the optimal configurations of a simple model potential energy surface (PES) with a perfect funnel structure that reflects key...
Magnon-magnon interactions in the spin-Peierls compound CuGeO3 (1997)
Gros,C., Wenzel,W., Fledderjohann,A., Lemmens,P., Fischer,M., Güntherodt,G., ...
Magnon-magnon interactions in the spin-Peierls compound CuGeO3 (1997)
Gros, C., Wenzel, W., Fledderjohann, A., Lemmens, P., Fischer, M., Güntherodt, G., ...
Efficient Field Point Evaluation by Combined Direct and Hybrid Boundary Element Methods (1997)
A new procedure for calculating field points with the boundary element method (BEM) is outlined. In the conventional BEM (CBEM) field points are computed as post--processing by recurrently solving...
Magnon-magnon interactions in the Spin-Peierls compound CuGeO_3 (1996)
Gros, C., Wenzel, W., Fledderjohann, A., Lemmens, P., Fischer, M., Güntherodt, G., ...
In a magnetic substance the gap in the Raman spectrum, Delta_R, is approximatively twice the value of the neutron scattering gap, Delta_S, if the the magnetic excitations (magnons) are only weakly...
Gros, C., Wenzel, W., Richter, J.
We present a spin-1/2 bilayer model for the quantum order-disorder transition which (i) can be solved by mean-field theory for bulk quantities, (ii) becomes critical at the transition, and (iii)...
Aston, D, Hearty, C, Kadyk, J A, Kawahara, H, Lu, A, Lynch, G, ...
Hauser, W., Wenzel, W., Müller, R.
Nuclear Engineering and Design, 159(1995) S.233-38
Optical variability of the supersoft source RX~J0019.8+2156 (1994)
We present a 100 yr optical lightcurve of the recently discovered supersoft X-ray source RX~J0019.8+2156 as deduced from photographic plates of Harvard and Sonneberg Observatory. Apart from the...
Letter of intent for the study of CP violation and heavy flavor physics at PEP-II (1994)
BABAR Collaboration, Boutigny, D, Goy, C, Karyotakis, Y, Lees, JP, Lees-Rosier, S, ...
Simultaneous optical/gamma-ray observations of GRBs (1994)
Greiner, J., Wenzel, W., Hudec, R., Moskalenko, E. I., Metlov, V., Chernych, N. S., ...
Simultaneous optical/gamma-ray observations of GRBs (1993)
Greiner, J., Wenzel, W., Hudec, R., Pravec, P., Rezek, T., Nesvara, M., ...
Hauser, W., Wenzel, W., Mueller, R.
Jahrestagung Kerntechnik 93. Koeln, 25.-27.Mai 1993
Compensation studies of a lead TMP calorimeter (1992)
Aubert, B., Ciocio, A., Colas, J., Dobrzynski, L., Ghez, P., Kadyk, J., ...
A search for materials compatible with warm liquids (1992)
Aubert, B., Ciocio, A., Colas, J., Dobrzynski, L., Ghez, P., Guillouet, P., ...
Compensation studies of a lead TMP calorimeter (1992)
Aubert, B., Ciocio, A., Colas, J., Dobrzynski, L., Ghez, P., Kadyk, J., ...
A search for materials compatible with warm liquids (1992)
Aubert, B., Ciocio, A., Colas, J., Dobrzynski, L., Ghez, P., Guillouet, P., ...
The MONK's Problems A Performance Comparison of Different Learning Algorithms (1991)
S. B. Thrun, J. Bala, E. Bloedorn, I. Bratko, B. Cestnik, J. Cheng, ...
This report summarizes a comparison of different learning techniques which was performed at the 2nd European Summer School on Machine Learning, held in Belgium during summer 1991. A variety of...
Hauser, W., Drobnik, S., Wenzel, W.
Spectrum '90: Internat.Topical Meeting on Nuclear Hazardous Waste Management Knoxville, Tenn., September 30 - October 10, 1990 Proc.
Messen der Güte von Durchkontaktierungen für ein neues galvanisches Verfahren (1990)
Wenzel, W., Bolch, T., Gemmler, A., Roubal, J.
Bisher war es üblich, Chemisch-Kupfer beim Durchkontaktieren von Leiterplatten einzusetzen. Sollen neue Verfahren eine Alternative darstellen, muß ihre Leistungsfähigkeit nachgewiesen werden. Im...
Hauser, W., Wiese, H.W., Wenzel, W.
Post, R. G. [Hrsg.]
KfK-4633 (Oktober 89)
Performance of a time-projection chamber (1979)
Fancher, D., Hilke, H.J., Loken, S., Martin, P., Marx, J.N., Nygren, D.R., ...
Performance of a time-projection chamber (1979)
Fancher, D., Hilke, H.J., Loken, S., Martin, P., Marx, J.N., Nygren, D.R., ...
An All-Atom Force Field for Tertiary Structure Prediction of Helical Proteins
We have developed an all-atom free-energy force field (PFF01) for protein tertiary structure prediction. PFF01 is based on physical interactions and was parameterized using experimental structures of...
An All-Atom Force Field for Tertiary Structure Prediction of Helical Proteins
We have developed an all-atom free-energy force field (PFF01) for protein tertiary structure prediction. PFF01 is based on physical interactions and was parameterized using experimental structures of...
An Evolutionary Strategy for All-Atom Folding of the 60-Amino-Acid Bacterial Ribosomal Protein L20
We have investigated an evolutionary algorithm for de novo all-atom folding of the bacterial ribosomal protein L20. We report results of two simulations that converge to near-native conformations of...