Publications

V. Ferrario, and J. Pleiss. Simulation of protein diffusion: a sensitive probe of protein-solvent interactions. Journal of Biomolecular Structure and Dynamics, 24 Apr 2018 2018. [PUMA: 2018 chemistry physical sfb716 sfb716-c1 simulation vis(us) visus:pleissjn] URL

Steffen Hirschmann, Colin W. Glass, and Dirk Pflüger. Load-balancing and Hybrid Parallelization for Simulations with Large Particle Numbers (Lightning Talk). IXPUG Middle East Conference 2018 at KAUST, Thuwal, Saudi Arabia, 2018. [PUMA: 2018 chemistry dynamics molecular physical sfb716 sfb716-d9 simulation vis(us) visus:pfluegdk] URL

E. A. Oprzeska-Zingrebe, and J. Smiatek. Preferential binding of urea to single-stranded DNA structures: a molecular dynamics study. Biophysical Journal, (10)114 (7):1551-1562, April 2018. [PUMA: 2018 chemistry dna dynamics molecular physical sfb716 sfb716-c8 simulation vis(us) visus:smiatejs] URL

April M. Cooper, Philipp P. Hallmen, and Johannes Kästner. Potential energy surface interpolation with neural networks for instanton rate calculations. The Journal of Chemical Physics, (148)094106February 2018. [PUMA: 2018 chemistry physical sfb716 sfb716-c6 simulation vis(us) visus:kaestnjs] URL

Eugen Eisfeld, and Johannes Roth. Atomistic simulations of ultra-short pulse laser ablation of aluminum: validity of the Lambert-Beer law. In Michael Pfeffer (Eds.), Advanced Optical Technologies, (7)3:189–196, May 2018. [PUMA: 2018 ablation chemistry laser physical sfb716 sfb716-b5 simulation technology vis(us) visus:rothjs] URL

Valerio Ferrario, Niels Hansen, and Jürgen Pleiss. Interpretation of cytochrome P450 monooxygenase kinetics by modeling of thermodynamic activity. Journal of Inorganic Biochemistry, (183)2018. [PUMA: 2018 biomolecular chemistry modelling physical sfb716 sfb716-a9 sfb716-c1 simulation vis(us) visus:hansenns]

R. Sadeghi, M. S. Shadloo, M. Hopp-Hirschler, A. Hadjadj, and U. Nieken. Three-dimensional lattice Boltzmann simulations of high density ratio two-phase flows in porous media. Computers and Mathematics with Applications, (in print) 2018. [PUMA: 2018 boltzmann chemistry engineering lattice mechanical media porous process sfb716 sfb716-a6 simulation vis(us) visus:niekenuh]

C. Zander, M. Hopp-Hirschler, and U. Nieken. Mesoscopic simulation and characterization of the morphological evolution in phase separating fluid mixtures. Computational Material Science, 149:267–281, 2018. [PUMA: 2018 chemistry media porous sfb716 sfb716-a6 verfahrenstechnik vis(us) visus:niekenuh]

C.S. Sarap, B. Adhikari, S. Meng, F. Uhlig, and M. Fyta. Optical Properties of Single- and Double-Functionalized Small Diamondoids. The Journal of Physical Chemistry A, (2018 122)14:3583-3593, February 2018. [PUMA: 2018 chemistry physical sfb716 sfb716-c9 vis(us) visus:fytama] URL