Publications

Papers

The list contains peer reviewed publications like journal papers or conference proceedings. Currently 80+ papers, ~1000 citations, h-index of 17.

F. Bartusch, K. Glogowski, U. Hahn, M. Janczyk, S. Kaminski, J. Krüger, V. Lutz, G. Schneider, M. Seifert, D. von Suchodoletz, T. Walter and B. Wiebelt: Defining the future scientific data flow for multi-disciplinary research data, in proccedings of the E-Science-Tage 2019: Data to Knowledge, Heidelberg, p 110-127, heiBOOKS, doi.org/10.11588/heibooks.598

M. Hanussek, F. Bartusch and J. Krüger: BOOTABLE: Bioinformatics benchmark tool suite for applications and hardware

, Future Generation Computer Systems, 2019, Volume 102, 2020, 1016-1026, doi.org/10.1016/j.future.2019.09.057.

P. Belmann, B. Fischer, J. Krüger, M. Procházka, H. Rasche, M. Prinz, M. Hanussek, M. Lang, F. Bartusch, B. Gläßle, J. Krüger, A. Pühler, A. Sczyrba: de.NBI Cloud federation through ELIXIR AAI

, F1000Research 2019, 8:842, doi.org/10.12688/f1000research.19013.1.

M. Hanussek, F. Bartusch, J. Krüger and O. Kohlbacher: BOOTABLE: Bioinformatics Benchmark Tool Suite

, 2019 19th IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing (CCGRID), Larnaca, Cyprus, 2019, pp. 157-160, doi.org/10.1109/CCGRID.2019.00027.

F. Bartusch, M. Hanussek, J. Krüger and O. Kohlbacher: Reproducible Scientific Workflows for High Performance and Cloud Computing,

2019 19th IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing (CCGRID), Larnaca, Cyprus, 2019, pp. 161-164, doi.org/10.1109/CCGRID.2019.00028.

B. Gläßle, M. Hanussek, F. Bartusch, V. Lutz, U. Hahn, W. Dilling, T. Walter and J. Krüger: de.NBI Cloud Storage Tübingen

, in Proceedings of the bwHPC Symposium 2018, Freiburg, p 201-215, doi.org/10.15496/publikation-29062.

F. Bartusch, M. Hanussek and J. Krüger: Automatic generation of provenance metadataduring execution of scientific workflows

. IWSG 2018, Edinburgh, United Kingdom, online ceur-ws.org/Vol-2357/paper8.pdf.

S. Gesing, R. Dooley, M. Pierce, J. Krüger, R. Grunzke, S. Herres-Pawlis and A. Hoffmann: Gathering Requirements for Advancing Simulations in HPC Infrastructures via Science Gateways

, Future Generation Computer Systems, 2017, doi.org/10.1016/j.future.2017.02.042

F. Bartusch, M. Hanussek, and J. Krüger: Containerization of Galaxy Workflows increases Reproducibility, in Proceedings of the bwHPC Symposium 2017, Tübingen, p 16-19, dx.doi.org/10.15496/publikation-25200.

M. Hanussek, F. Bartusch, J. Krüger, O. Kohlbacher: Efficient Mass Spectra Prediction through Container Orchestration with a Scientific Workflow,

IWSG 2017, Poznan, Poland, online ceur-ws.org/Vol-2363/paper6.pdf.

Y. K. Chao, V. Schludi, C. C. Chen, E. Butz, O. N. P. Nguyen, M. Müller, J. Krüger, C. Kammerbauer, M. Ben-Johny, A. M. Vollmar, C. Berking, M. Biel, C. A. Wahl-Schott and C. Grimm: TPC2 polymorphisms associated with a hair pigmentation phenotype in humans result in gain of channel function by independent mechanisms, PNAS, 2017, doi:10.1073/pnas.1705739114.

A. Laganà, G. Terstyanszky and J. Krüger: Open Molecular Science for the Open Science Cloud

, Proceedings of the International Conference on Computational Science and Its Applications (ICCSA) 2017, Lecture Notes in Computer Science, vol. 10406, pp 29-43, doi.org/10.1007/978-3-319-62398-6_3.

L. Zimmermann, R. Grunzke and J. Krüger: Maintaining a Science Gateway – Lessons Learned from MoSGrid

, Proceedings of the Hawaii International Conference on System Sciences (HICSS) 2017, hdl.handle.net/10125/41918.

J. Krüger, V. Lutz, F. Bartusch, W. Dilling, A. Gorska, C. Schäfer, T. Walter: Bioinformatics and Astrophysics Cluster (BinAC)

, in proccedings of the 3rd bwHPC Symposium 2016, Heidelberg, p 91-95, heiBOOKS, doi.org/10.11588/heibooks.308.418.

J. Arshad, A. Hoffmann, S. Gesing, R. Grunzke, J. Krüger, T. Kiss, S. Herres-Pawlis and G. Terstyanszky: Multi-level Meta-workflows: New Concept for Regularly Occurring Tasks in Quantum Chemistry

, Journal of Chemoinformatics 2016, 8:58, doi.org/10.1186/s13321-016-0169-8.

S. Gesing and J. Krüger (eds.): Preface

, IWSG 2016 - International Workshop on Science Gateways 2016, CEUR Workshop Proceedings, online ceur-ws.org/Vol-1871/.

S. Gesing, J. Krüger, R. Grunzke, S. Herres-Pawlis and A. Hoffmann: Using Science Gateways for Bridging the Differences between Research Infrastructures, Journal of Grid Computing 2016, doi:10.1007/s10723-016-9385-8.

J. Krüger and O. Kohlbacher: Containerization and Wrapping of a Mass Spectra Prediction Workflow

, IWSG 2016, Rome, Italy, PeerJ Preprints 4:e2528v1 doi.org/10.7287/peerj.preprints.2528v1.

G. Terstyanszky, A. Laganà, G. Cardini, J. Krüger, J. Stare, L. Bañares, M. Celino, R. Grunzke, R. Richter, R. Vianello, and S. Herres-Pawlis: The Sumo-Chem H2020 proposal, VIRT&L-COMM, 2016.

J. Krüger, P. Thiel, I. Merelli, R. Grunzke and S. Gesing: Portals and Web-based Resources for Virtual Screening, Current Drug Targets 2016, vol. 17(14), 1649 – 1660.

R. Grunzke, J. Krüger, R. Jäkel, W. E. Nagel, S. Herres-Pawlis and A. Hoffmann: Metadata Management in the MoSGrid Science Gateway - Evaluation and the Expansion of Quantum Chemistry Support

, Journal of Grid Computing 2016, 15-41, doi.org/10.1007/s10723-016-9362-2.

O. de Lange, C. Wolf, P. Thiel, J. Krüger, C. Kleusch, O. Kohlbacher and T. Lahaye: Novel marine-bacterial proteins with TALE-like DNA binding properties and structure despite low sequence similarity, Nucleic Acids Research, 43(20):10065-80, 2015, doi: 10.1093/nar/gkv1053.

S. Gesing, R. Dooley, M. Pierce, J. Krüger, R. Grunzke, S. Herres-Pawlis, A. Hoffmann: Science Gateways – Leveraging Modeling and Simulations in HPC Infrastructures via Increased Usability, International Conference on High Performance Computing & Simulation (HPCS 2015), 19-26, doi: 10.1109/HPCSim.2015.7237017

R. Grunzke, J. Krüger, S. Gesing, S. Herres-Pawlis, A. Hoffmann, A. Aguilera and W. E. Nagel: Managing Complexity in Distributed Data Life Cycles for Molecular Simulations and Beyond, IEEE 11th International Conference on e-Science (e-Science 2015), 371-380, doi: 10.1109/eScience.2015.72.

S. Gesing, J. Krüger, R. Grunzke, S. Herres-Pawlis and A. Hoffmann: Challenges and Modifications for Creating a MoSGrid Science Gateway for US and European Infrastructures, IWSG 2015 (7th International Workshop on Science Gateways), 73-79.

S. Herres-Pawlis, A. Hoffmann, T. Rösener, J. Krüger, R. Grunzke and S. Gesing: Multi-layer Meta-metaworkflows for the Evaluation of Solvent and Dispersion Effects in Transition Metal Systems Using the MoSGrid Science Gateways, IWSG 2015 (7th International Workshop on Science Gateways), 47-52.

J. Krüger: Web-based MD Simulations using MoSGrid, Proceedings of CELLmicrocosmos neXt 2014, doi:10.2390/biecoll-next2014-7.

M. Avbelj, O. O. Wolz, O. Fekonja, M. Benčina, M. Repič, J. Mavri, J. Krüger, C. Schärfe, M. Delmiro Garcia, G. Panter, O. Kohlbacher, A. N. R. Weber, R. Jerala: Activation of lymphoma-associated MyD88 mutations via allostery-induced TIR domain oligomerization, Blood 2014, 124(26):3896-3904, doi:10.1182/blood-2014-05-573188.

S. Gesing, J. Krüger, R. Grunzke, L. de la Garza,S. Herres-Pawlis and A. Hoffmann: A Science Gateway Tailored to the Molecular Simulation Community, in Science Gateways for Distributed Computing Infrastructures, ed. by P. Kaczuk, Springer 2014, ISBN 978-3-319-11267-1, pp 151-165.

S. Delgado Olabarriaga, A. Benabdelkader, M. W. A. Caan, M. Mahdi Jaghoori, J. Krüger, L. de la Garza, C. Mohr, B. Schubert, A. Danezi and T. Kiss: WS-PGRADE/gUSE-Based Science Gateways in Teaching, in Science Gateways for Distributed Computing Infrastructures, ed. by P. Kaczuk, Springer 2014, ISBN 978-3-319-11267-1, pp 223-234.

A. K. Hildebrandt, D. Stöckel, N. M. Fischer, L. de la Garza, J. Krüger, S. Nickels, M. Röttig, C. Schärfe, M. Schumann, P. Thiel, H. P. Lenhof, O. Kohlbacher and A. Hildebrandt: ballaxy: web services for structural bioinformatics, Bioinformatics 2014, doi:10.1093/bioinformatics/btu57.

J. Krüger, R. Grunzke, S. Herres-Pawlis, A. Hoffmann, L. de la Garza, O. Kohlbacher, W.E. Nagel and S. Gesing: Performance Studies on Distributed Virtual Screening, BioMed Research International BioMed Research International 2014, Article ID 624024, dx.doi.org/10.1155/2014/624024.

J. Krüger, R. Grunzke, S. Gesing, S. Breuers, A. Brinkmann, L. de la Garza, O. Kohlbacher, M. Kruse, W.E. Nagel, L. Packschies, R. Müller-Pfefferkorn, P. Schäfer, C. Schärfe, T. Steinke, T. Schlemmer, K. Warzecha, A. Zink and S. Herres-Pawlis: The MoSGrid Science Gateway – A Complete Solution for Molecular Simulations, Journal of Chemical Theory and Computation 2014, 10 (6), 2232–2245, doi: 10.1021/ct500159h.

S. Herres-Pawlis, A. Hoffmann, L. de la Garza, J. Krüger, R. Grunzke, S. Gesing, N. Weingarten and G. Terstyansky: Meta-metaworkflows for Combining Quantum Chemistry and Molecular Dynamics in the MoSGrid Science Gateway, IWSG 2014 (6th International Workshop on Science Gateways), June 2014, Dublin, Ireland, pp. 73-78, IEEE Xplore.

S. Bozic, J. Krüger, C. Sinner, B. Lutz, A. Schug and I. Kondov: Integration of ESBMTools into the MoSGrid portal using the gUSE technology, IWSG 2014 (6th International Workshop on Science Gateways), June 2014, Dublin, Ireland, pp. 85-90, IEEE Xplore.

A. Hoffmann, S. Herres-Pawlis, L. de La Garza, R. Grunzke and J. Krüger: Expansion of Quantum Chemical Metadata for Workflows in the MoSGrid Science Gateway, IWSG 2014 (6th International Workshop on Science Gateways), June 2014, Dublin, Ireland pp. 67-72, IEEE Xplore.

S. Herres-Pawlis, A. Hoffmann, A. Balasko, G. Birkenheuer, A. Brinkmann, S. Gesing, R. Grunzke, P. Kacsuk, J. Krüger, G. Terstyansky and N. Weingarten: Quantum chemical metaworkflows in MoSGrid, Concurrency and Computation: Practice and Experience 2014, 27(2), 344–357, DOI: 10.1002/cpe.3292.

R. Grunzke, S. Gesing, L. de la Garza, A. Hoffmann, S. Herres-Pawlis and J. Krüger: Improved Resilience and Usability for Science Gateway Infrastructures via Integrated Virtual Organizations, In: EGI Community Forum 2014, Helsinki, Finland, May 2014.

S. Herres-Pawlis, A. Hoffmann, S. Gesing, L. de la Garza, J. Krüger and R. Grunzke: User-friendly metaworkflows in quantum chemistry,

Cluster Computing (CLUSTER), 2013 IEEE International Conference, pp.1-3, 23-27 Sept. 2013, DOI: doi.ieeecomputersociety.org/10.1109/CLUSTER.2013.6702700.

S. Herres-Pawlis, A. Balasko, G. Birkenheuer, A. Brinkmann, S. Gesing, R. Grunzke, A. Hoffmann, P. Kacsuk, J. Krüger, L. Packschies, G. Terstyansky and N. Weingarten: User-friendly workflows in quantum chemistry, Proceedings of 5th Workshop IWSG2013, Zurich, Switzerland, June 3-5, 2013, CEUR Workshop Proceedings, ISSN 1613-0073, online CEUR-WS.org/Vol-993/paper14.pdf.

L. de la Garza, J. Krüger, C. Schärfe, M. Röttig, S. Aiche, K. Reinert and O. Kohlbacher: From the desktop to the grid: conversion of KNIME Workflows to gUSE, Proceedings of 5th Workshop IWSG2013, Zurich, Switzerland, June 3-5, 2013, CEUR Workshop Proceedings, ISSN 1613-0073, online CEUR-WS.org/Vol-993/paper9.pdf.

R. Grunzke, D. Blunk, S. Breuers, L. de la Garza, S. Gesing, S. Herres-Pawlis, M. Kruse, L. Packschies, P. Schäfer, C. Schärfe, T. Schlemmer, A. Zink, R. Müller-Pfefferkorn and J. Krüger: Standards-based Metadata Management for Molecular Simulations, Concurrency and Computation: Practice and Experience 2013, 26(10):1744-1759, DOI: 10.1002/cpe.3116.

G. Lukat, J. Krüger and B. Sommer: APL@Voro: A Voronoi-Based Membrane Analysis Tool for GROMACS Trajectories, Journal of Chemical Information and Modeling 2013, 53(11): 2908–2925.

R. Grunzke, G. Birkenheuer, D. Blunk, S. Breuers, A. Brinkmann, S. Gesing, S. Herres-Pawlis, O. Kohlbacher, J. Krüger, M. Kruse, R. Müller-Pfefferkorn, P. Schäfer, B. Schuller, T. Steinke and A. Zink: A Data Driven Science Gateway for Computational Workflows, UNICORE Summit 2012, Dresden, Germany, May 2012, IAS Series 15:35-49.

S. Gesing, S. Herres-Pawlis, G. Birkenheuer, A. Brinkmann, R. Grunzke, P. Kacsuk, O. Kohlbacher, M. Kozlovszky, J. Krüger, R. Müller-Pfefferkorn, P. Schäfer and T. Steinke: A Science Gateway Getting Ready for Serving the International Molecular Simulation Community, Proceedings of Science, PoS(EGICF12-EMITC2)050.

T. Schlemmer, R. Grunzke, S. Gesing, J. Krüger, G. Birkenheuer, R. Müller-Pfefferkorn and O. Kohlbacher: Generic User Management for Science Gateways via Virtual Organizations, EGI Technical Forum 2012, Prague, Czech Republic, September 2012.

S. Herres-Pawlis, G. Birkenheuer, A. Brinkmann, S. Gesing, R. Grunzke, R. Jäkel, O. Kohlbacher, J. Krüger and I. Dos Santos Vieira: Workflow-enhanced conformational analysis of guanidine zinc complexes via a science gateway, Studies in Health Technology and Informatics, IOS Press, 175:142-151, 2012.

S. Gesing and J. Krüger: Workshop Series IWSG-Life, IOS Press, 175:115-118, 2012.

S. Gesing, T. Glatard, J. Krüger, S. Delgado Olabarriaga, T. Solomonides, J. Silverstein, J. Montagnat, A. Gaignard and D. Krefting (eds.): HealthGrid Applications and Technologies Meet Science Gateways for Life Sciences, Studies in Health Technology and Informatics, IOS Press, 175, 2012.

X. G. Zong, S. Krause, C. C. Chen, J. Krüger, C. Gruner, X. C. Cao-Ehlker, S. Fenske, C. Wahl-Schott, and M. Biel: Regulation of HCN channel activity by cyclic cytidine 3', 5'- monophosphate (cCMP), Journal of Biological Chemistry, 287(32): 26506-26512, 2012.

O. Niehörster, A. Brinkmann, A. Keller, C. Kleineweber, J. Krüger and J. Simon: Cost-Aware and SLO-Fulfilling Software as a Service, Journal of Grid Computing, 10(3): 553-577, 2012.

R. Grunzke, S. Gesing, J. Krüger, G. Birkenheuer, M. Wewior, P. Schäfer, B. Schuller, J. Schuster, S. Herres-Pawlis, S. Breuers, A. Balaskó, M. Kozlovszky, A. Szikszay Fabri, L. Packschies, P. Kacsuk, D. Blunk, T. Steinke A. Brinkmann, G. Fels, R. Müller-Pfefferkorn, R. Jäkel and O. Kohlbacher: A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics, Journal of Grid Computing, 10(4):769-790, 2012.

S. Gesing, S. Herres-Pawlis, G. Birkenheuer, A. Brinkmann, R. Grunzke, P. Kacsuk, O. Kohlbacher, M. Kozlovszky, J. Krüger, R. Müller-Pfefferkorn, P. Schäfer and T. Steinke: The MoSGrid Community – From National to International Scale, EGI Community Forum, March 2012.

G. S. Hong, C. P. Chen, M. H. Lin, J. Krüger, C. F. W. Becker, R. H. A. Fink and W. B. Fischer: Molecular dynamics simulations and conductance studies of the interaction of VP1 from Polio virus and gp41 fusion peptide from HIV-1 with lipid membranes, Molecular Membrane Biology, 29:9-25, 2012.

S. Gesing, R. Grunzke, A. Balasko, G. Birkenheuer, D. Blunk, S. Breuers, A. Brinkmann, G. Fels, S. Herres-Pawlis, P. Kacsuk, M. Kozlovszky, J. Krüger, L. Packschies, P. Schäfer, B. Schuller, J. Schuster, T. Steinke, A. Szikszay Fabri, M. Wewior, R. Müller-Pfefferkorn and O. Kohlbacher: Granular Security for a Science Gateway in Structural Bioinformatics, IWSG-Life 2011 Proceedings of 3^rd Workshop IWSG-Life 2011, London, UK, June 8-10, 2011, CEUR Workshop Proceedings, ISSN 1613-0073, online CEUR-WS.org/Vol-819/paper8.pdf 2011.

S. Gesing, P. Kacsuk, M. Kozlovszky, G. Birkenheuer, D. Blunk, S. Breuers, A. Brinkmann, G. Fels, R. Grunzke, S. Herres-Pawlis, J. Krüger, L. Packschies, R. Müller-Pfefferkorn, P. Schäfer, T. Steinke, A. Szikszay Fabri, K. Warzecha, M Wewior and O. Kohlbacher: A Science Gateway for Molecular Simulations In: EGI User Forum 2011, Book of Abstracts, pp. 94-95, ISBN 978-90-816927-1-7, 2011.

M. Tusch, J. Krüger and G. Fels: Structural Stability of V-Amylose Helices in Water-DMSO Mixtures Analysed by Molecular Dynamics, Journal of Chemical Theory and Computation, 7(9):2919-2928, 2011.

S. Rubert, C. Gamroth, J. Krüger and B. Sommer: Grid Workflow Approach using the CELLmicrocosmos 2.2 MembraneEditor and UNICORE to commit and monitor GROMACS Jobs, GWW2011 in: Proc. of Grid Workflow Workshop 2011, Cologne, Germany, vol. 826, CEUR Workshop Proceedings, 2012.

G. Birkenheuer, D. Blunk, S. Breuers, A. Brinkmann, G. Fels, S. Gesing, R. Grunzke, S. Herres-Pawlis, O. Kohlbacher, J. Krüger, U. Lang, L. Packschies, R. Müller-Pfefferkorn, P. Schäfer, J. Schuster, T. Steinke, K. D. Warzecha and Martin Wewior: MoSGrid: Progress of Workflow driven Chemical Simulations, GWW2011 in: Proc. of Grid Workflow Workshop 2011, Cologne, Germany, vol. 826, CEUR Workshop Proceedings, 2012.

B. Sommer, T. Dingersen, C. Gamroth, S.E. Schneider, S. Rubert, J. Krüger, K. J. Dietz: CELLmicrocosmos 2.2 MembraneEditor: A modular interactive shape-based software approach to solve heterogenous membrane packing problems, Journal of Chemical Information and Modelling, 51(5):1165-1182, 2009.

J. Krüger and G. Fels: Ion Channeling Characteristics of nAChR Subtypes, From Computational Biophysics to Systems Biology (CBSB11), Proceedings, P. Carloni, U. H. E. Hansmann, T. Lippert, J. H. Meinke, S. Mohanty, W. Nadler, O. Zimmermann (Hrsg.), ISBN 978-3-89336-748-1, 2011.

S. Gesing, I. Marton, G. Birkenheuer, B. Schuller, R. Grunzke, J. Krüger, S. Breuers, D. Blunk, G. Fels, L. Packschies, A. Brinkmann, O. Kohlbacher and M. Kozlovszky: Workflow Interoperability in a Grid Portal for Molecular Simulations, Proceedings of the International Workshop on Science Gateways (IWSG2010), ed. by R. Barbera, G. Andronico and G. La Rocca, pp. 44-48, Consorzio COMETA ISBN 978-88-95892-03-0.

M. Wewior, L. Packschies, D. Blunk, D. Wickeroth, K. Warzecha, S. Herres-Pawlis, S. Gesing, S. Breuers, J. Krüger, G. Birkenheuer and U. Lang: The MoSGrid Gaussian portlet - Technologies for Implementation of Portlets for Molecular Simulations, Proceedings of the International Workshop on Science Gateways (IWSG2010), ed. by R. Barbera, G. Andronico and G. La Rocca, pp. 39-43, Consorzio COMETA ISBN 978-88-95892-03-0.

J. Krüger, G. Birkenheuer, S. Breuers, S. Gesing, M. Wewior, A. Brinkmann, D. Blunk, O. Kohlbacher, L. Packschies and G. Fels: Workflows and Analysis Approaches for Molecular Dynamics Simulations, Proceedings of the International Workshop on Science Gateways (IWSG2010), ed. by R. Barbera, G. Andronico and G. La Rocca, pp. 61, Consorzio COMETA ISBN 978-88-95892-03-0.

O. Niehörster, A. Brinkmann, G. Fels, J. Krüger and J. Simon: Enforcing SLAs in Scientific Clouds. In Proceedings of the 12th IEEE International Conference on Cluster Computing (Cluster2010), Heraklion, 2010.

C. C. Chen, J. Krüger, I. Sramala, P. Henklein, Y. M. A. Chen and W. B. Fischer: ORF8a of Human SARS-CoV forms an ion channel: Experiments and molecular dynamics simulations, Biochimica et Biophysica Acta – Biomembranes, 1808:572-579, 2010.

J. Krüger and G. Fels: Ion Permeation Simulations by Gromacs – An Example of High Performance Molecular Dynamics, Concurrency and Computation: Practice and Experience, 23:279-291, 2010.

G. Birkenheuer, S. Breuers, A. Brinkmann, D. Blunk, S. Gesing, S. Herres-Pawlis, J. Krüger, L. Packschies and G. Fels: Grid-Workflows in Molecular Science, Proceedings of the Grid Workflow Workshop (GWW), Paderborn, Germany, February 23, 2010.

O. Niehörster, G. Birkenheuer, A. Brinkmann, D. Blunk, B. Elsässer, S. Herres-Pawlis, J. Krüger, J. Niehörster, L. Packschies and G. Fels: Providing Scientific Software as a Service in Consideration of Service Level Agreements, Proceedings of the Cracow Grid Workshop (CGW), Cracow, Poland, October 12-14, 2009.

J. Krüger and G. Fels: Potential of Mean Force of Ion Permeation through alpha7 nAChR Ion Channel, Proceedings of the IWPLS'09, Edinburgh, UK, September 14-15, 2009, CEUR Workshop Proceedings, ISSN 1613-0073, online CEUR-WS.org/Vol-513/paper06.pdf.

J. Krüger and W. B. Fischer: Structural implications of mutations assessed by molecular dynamics: Vpu_1-32 from HIV-1, European Biophysical Journal, 39:1069-1077, 2009.

J. Krüger and W. B. Fischer: Assembly of viral Membrane Proteins, Journal of Chemical Theory and Computation 5(9):2503-2513, 2009.

W. B. Fischer, J. Krüger: Viral channel forming proteins, International Review of Cell and Molecular Biology 275:35-63, 2009.

J. Krüger and W. B. Fischer: Exploring the Conformational Space of Vpu from HIV-1: a versatile adaptable protein, Journal of Computational Chemistry 28(14):2416-2424, 2008.

G. Patargias, H. Martay, J. Krüger, C.-P. Chen, Y.-T. Wang, M.-D. Lee, C.-C. Chen, G.-S. Hong and W. B. Fischer: Short Membrane Proteins from Viruses: channel-pore dualism?, From Computational Biophysics to Systems Biology (CBSB08), Proceedings, U. H. E. Hansmann, J. Meinke, S. Mohanty, O. Zimmermann (Hrsg.), ISBN 978-3-9810843-6-8, 2008.

J. Krüger and W. B. Fischer: Viral membrane proteins: Flexibility and Assembly, From Computational Biophysics to Systems Biology (CBSB08), Proceedings, U. H. E. Hansmann, J. Meinke, S. Mohanty, O. Zimmermann (Hrsg.), ISBN 978-3-9810843-6-8, 2008.

J. Krüger, G. Patargias, H. Martay, T. Mehnert, A. Routh, P. J. Judge, Y. H. Lam, D. Fischer, A. Watts and W. B. Fischer: Self- Assembly of Viral Ion Channel Forming Proteins. Proceedings of the IX. Linz Winter Workshop, Trauner Verlag, Linz, ISBN 978-3-85499-400-8, 2007.

T. Witte, L. A. Haller, E. Luttmann, J. Krüger, G. Fels and K. Huber: Time Resolved Structure Analysis of Growing β-Amyloid Fibers, Journal of Structural Biology 159(1):71-81, 2007.

J. Krüger, B. Manmontri and G. Fels: Iridium catalyzed H/D-exchange, European Journal of Organic Chemistry 7:1402-1408, 2005.

J. Krüger, B. Manmontri and G. Fels: H/D-Exchange in aromatic systems using transition metal catalysis, Journal of labelled Compounds and Radiopharmaceuticals 47:1050, 2004.

J. Krüger and G. Fels: (-)-[³H]-Galanthamine - Application as Photoaffinity Probe, Journal of labelled Compounds and Radiopharmaceuticals 47:258-260, 2003.