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2018

  1. Bergel, A. ; Bhatale, A. ; Boehme, D. ; Gralka, P. ; Griffin, K. ; Hermanns, M.-A. ; Okanović, D. ; Pearce, O. ; u. a.: Visual Analytics Challenges in Analyzing Calling Context Trees. In: 5th International Workshop on Visual Performance Analysis, 5th International Workshop on Visual Performance Analysis. (2018)
  2. Cooper, April M. ; Hallmen, Philipp P. ; Kästner, Johannes: Potential energy surface interpolation with neural networks for instanton rate calculations. In: The Journal of Chemical Physics, The Journal of Chemical Physics. Bd. 148 (2018), Nr. 094106
  3. Cruz-Leon, Sergio ; Vazquez-Mayagoitia, Alvaro ; Melchionna, Simone ; Schwierz, Nadine ; Fyta, Maria: Coarse-Grained Double-Stranded RNA Model from Quantum-Mechanical Calculations. In: The Journal of Physical Chemistry B, The Journal of Physical Chemistry B. Bd. 122 (2018), Nr. 32, S. 7915--7928
  4. Eisfeld, Eugen ; Roth, Johannes: Atomistic simulations of ultra-short pulse laser ablation of aluminum: validity of the Lambert-Beer law. In: Pfeffer, M. (Hrsg.) Advanced Optical Technologies, Advanced Optical Technologies. Bd. 7 (2018), Nr. 3, S. 189–196
  5. Ferrario, V. ; Pleiss, J.: Simulation of protein diffusion: a sensitive probe of protein-solvent interactions. In: Journal of Biomolecular Structure and Dynamics, Journal of Biomolecular Structure and Dynamics. (2018)
  6. Ferrario, Valerio ; Hansen, Niels ; Pleiss, Jürgen: Interpretation of cytochrome P450 monooxygenase kinetics by modeling of thermodynamic activity. In: Journal of Inorganic Biochemistry, Journal of Inorganic Biochemistry. Bd. 183 (2018)
  7. Hirschmann, S. ; Lahnert, M. ; Schober, C. ; Brunn, M. ; Mehl, M. ; Pflüger, D.: Load-Balancing and Spatial Adaptivity for Coarse-Grained Molecular Dynamics Applications. In: High Performance Computing in Science and Engineering, High Performance Computing in Science and Engineering. Bd. 18, Springer (2018a)
  8. Hirschmann, Steffen ; Glass, Colin W. ; Pflüger, Dirk: Load-balancing and Hybrid Parallelization for Simulations with Large Particle Numbers (Lightning Talk). In: IXPUG Middle East Conference 2018 at KAUST, Thuwal, Saudi Arabia, IXPUG Middle East Conference 2018 at KAUST, Thuwal, Saudi Arabia. (2018b)
  9. Mwalongo, Finian ; Krone, Michael ; Reina, Guido ; Ertl, Thomas: Web-based Volume Rendering using Progressive Importance-based Data Transfer. In: Proceedings of Vision, Modeling, and Visualization (VMV), Proceedings of Vision, Modeling, and Visualization (VMV), 2018
  10. Müller, Christoph ; Krone, Michael ; Huber, Markus ; Biener, Verena ; Herr, Dominik ; Koch, Steffen ; Reina, Guido ; Weiskopf, Daniel ; u. a.: Interactive Molecular Graphics for Augmented Reality Using HoloLens. In: Schreiber, F. ; Hofestädt, R. (Hrsg.) Journal of Integrative Bioinformatics, Journal of Integrative Bioinformatics. (2018)
  11. Oprzeska-Zingrebe, E. A. ; Smiatek, J.: Preferential binding of urea to single-stranded DNA structures: a molecular dynamics study. In: Biophysical Journal, Biophysical Journal. Bd. 10 (2018a), Nr. 114 (7), S. 1551–1562
  12. Oprzeska-Zingrebe, Ewa Anna ; Smiatek, Jens: Aqueous ionic liquids in comparison with standard co-solutes - differences and common principles in their interaction with protein and DNA structures. In: Biophysical Reviews, Biophysical Reviews. Bd. 10 (2018b), Nr. 3, S. 809–824
  13. Sarap, C. S. ; Partov-Azar, P. ; Fyta, M.: Optoelectronic properties of diamondoid-DNA complexes. In: ACS Applied Bio Materials, ACS Applied Bio Materials. Bd. 1 (2018a), Nr. 1, S. 59–69
  14. Sarap, C.S. ; Adhikari, B. ; Meng, S. ; Uhlig, F. ; Fyta, M.: Optical Properties of Single- and Double-Functionalized Small Diamondoids. In: The Journal of Physical Chemistry A, The Journal of Physical Chemistry A. Bd. 2018 122 (2018b), Nr. 14, S. 3583–3593
  15. Smiljanic, Milena ; Kronenburg, Andreas ; Weeber, Rudolf ; Holm, Christian ; Pflüger, Dirk: Towards a coarse-grained approach of nanoparticle  agglomeration, 2018
  16. Zander, C. ; Hopp-Hirschler, M. ; Nieken, U.: Mesoscopic simulation and characterization of the morphological evolution in phase separating fluid mixtures. In: Computational Material Science, Computational Material Science. (2018), Nr. 149, S. 267–281