Roland Schulz
Roland Schulz
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GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
MJ Abraham, T Murtola, R Schulz, S Páll, JC Smith, B Hess, E Lindahl
SoftwareX 1, 19-25, 2015
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
S Pronk, S Páll, R Schulz, P Larsson, P Bjelkmar, R Apostolov, MR Shirts, ...
Bioinformatics 29 (7), 845-854, 2013
Pá ll S, Smith JC, Hess B, et al. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX. 2015; 1–2: 19–25
MJ Abraham, T Murtola, R Schulz
Mechanism of lignin inhibition of enzymatic biomass deconstruction
JV Vermaas, L Petridis, X Qi, R Schulz, B Lindner, JC Smith
Biotechnology for biofuels 8, 1-16, 2015
Common processes drive the thermochemical pretreatment of lignocellulosic biomass
P Langan, L Petridis, HM O'Neill, SV Pingali, M Foston, Y Nishiyama, ...
Green Chemistry 16 (1), 63-68, 2014
SoftwareX 1-2, 19 (2015)
MJ Abraham, T Murtola, R Schulz, S Páll, JC Smith, B Hess, E Lindahl
Simulation analysis of the temperature dependence of lignin structure and dynamics
L Petridis, R Schulz, JC Smith
Journal of the American Chemical Society 133 (50), 20277-20287, 2011
Scaling of multimillion-atom biological molecular dynamics simulation on a petascale supercomputer
R Schulz, B Lindner, L Petridis, JC Smith
Journal of Chemical Theory and Computation 5 (10), 2798-2808, 2009
Task‐parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high‐performance super‐computers
B Collignon, R Schulz, JC Smith, J Baudry
Journal of computational Chemistry 32 (6), 1202-1209, 2011
Solvent-driven preferential association of lignin with regions of crystalline cellulose in molecular dynamics simulation
B Lindner, L Petridis, R Schulz, JC Smith
Biomacromolecules 14 (10), 3390-3398, 2013
GROMACS user manual
E Apol, R Apostolov, HJ Berendsen, A van Buuren, P Bjelkmar, ...
University of Groningen, Netherlands, 1991
Lindahl E
MJ Abraham, T Murtola, R Schulz, S Páll, JC Smith, B Hess
GROMACS: high performance molecular simulations through multi-level …, 2015
Hydration control of the mechanical and dynamical properties of cellulose
L Petridis, HM O’Neill, M Johnsen, B Fan, R Schulz, E Mamontov, ...
Biomacromolecules 15 (11), 4152-4159, 2014
Bacillus subtilis Lipid Extract, A Branched-Chain Fatty Acid Model Membrane
JD Nickels, S Chatterjee, B Mostofian, CB Stanley, M Ohl, P Zolnierczuk, ...
The journal of physical chemistry letters 8 (17), 4214-4217, 2017
Data parallel c++ enhancing sycl through extensions for productivity and performance
B Ashbaugh, A Bader, J Brodman, J Hammond, M Kinsner, J Pennycook, ...
Proceedings of the International Workshop on OpenCL, 1-2, 2020
Initial recognition of a cellodextrin chain in the cellulose-binding tunnel may affect cellobiohydrolase directional specificity
PK GhattyVenkataKrishna, EM Alekozai, GT Beckham, R Schulz, ...
Biophysical journal 104 (4), 904-912, 2013
Instantaneous normal modes and the protein glass transition
R Schulz, M Krishnan, I Daidone, JC Smith
Biophysical Journal 96 (2), 476-484, 2009
Enabling grand‐canonical Monte Carlo: Extending the flexibility of GROMACS through the GromPy python interface module
R Pool, J Heringa, M Hoefling, R Schulz, JC Smith, KA Feenstra
Journal of Computational Chemistry 33 (12), 1207-1214, 2012
Apparatus and method for loop flattening and reduction in a single instruction multiple data (SIMD) pipeline
WM Brown, R Schulz, K Raman
US Patent 10,409,601, 2019
Toward a Better Defined SYCL Memory Consistency Model
B Ashbaugh, JC Brodman, M Kinsner, G Lueck, J Pennycook, R Schulz
International Workshop on OpenCL, 1-3, 2021
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