Roland Schulz

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Jeremy C SmithUniversity of Tennessee KnoxvilleVerified email at ornl.gov
Erik LindahlProfessor of Biophysics, Stockholm University & KTH, Science for Life LaboratoryVerified email at dbb.su.se
Berk HessKTH Royal Institute of Technology, Stockholm, Sweden; Science for Life Laboratory, Stockholm, SwedenVerified email at scilifelab.se
Mark AbrahamVoxo ABVerified email at kth.se
Szilárd PállResearcher, PDC KTH Royal Institute of TechnologyVerified email at kth.se
Loukas PetridisStaff Scientist, Oak Ridge National LaboratoryVerified email at ornl.gov
Peter KassonProfessor, Georgia Tech and University of Virginia and Wallenberg Academy Fellow, Uppsala UniversityVerified email at gatech.edu
Pär BjelkmarVerified email at inera.se
Rossen ApostolovResearcher, KTH Royal Institute of TechnologyVerified email at kth.se
Per LarssonAssociate Professor, Uppsala UniversityVerified email at farmaci.uu.se
David van der SpoelProfessor of Biology, Uppsala UniversityVerified email at xray.bmc.uu.se
Michael R. ShirtsProfessor of Chemical and Biological Engineering, University of Colorado BoulderVerified email at colorado.edu
John PennycookPrincipal Engineer, Intel CorporationVerified email at intel.com
Marimuthu KrishnanIIIT-Hyderabad; Past: JNCASR, Heidelberg University, Oak Ridge Lab, Michigan State UniversityVerified email at iiit.ac.in
Gregg T. BeckhamNational Renewable Energy LaboratoryVerified email at nrel.gov
Michael F CrowleyPrincipal Scientist, National Renewable Energy LaboratoryVerified email at nrel.gov
Isabella DaidoneUniversity of L'AquilaVerified email at univaq.it
René PoolDepartment of Biological Psychology, Faculty of Behavioural and Movement Sciences, VU UniversityVerified email at vu.nl
Anton FeenstraAssistant professor of Bioinformatics, IBIVU Centre for Integrative Bioinformatics, VU UniversityVerified email at vu.nl
Hao-Bo GuoResearch Scientist, AFRL/UES (BlueHalo)Verified email at us.af.mil

Roland Schulz

Intel

Verified email at rschulz.eu

Computational Biophysics High-Performance Computing


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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	19516	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	7638	2013
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers, SoftwareX. 1–2 (2015) 19–25 MJ Abraham, T Murtola, R Schulz, S Páll, JC Smith, B Hess, E Lindahl	353	2015
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	319
GROMACS: High performance molecular simulations through This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. multi-level parallelism from laptops … MJ Abraham, T Murtola, R Schulz, S Páll, JC Smith, B Hess, E Lindahl So wareX 1 (2), 19-25, 2015	265	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	249	2014
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	245	2015
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	149	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	137	2009
SoftwareX 1–2, 19 (2015) MJ Abraham, T Murtola, R Schulz, S Páll, JC Smith, B Hess, E Lindahl DOI https://doi. org/10.1016/j. softx 1, 2015	82	2015
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	70	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	69	2013
Gromacs user manual E Apol, R Apostolov, HJ Berendsen, A Van Buuren, P Bjelkmar, ... Royal Institute of Technology and Uppsala University, Sweden, 1991	63	1991
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	60	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	56	2017
GROMACS 2023.1 Manual M Abraham, A Alekseenko, C Bergh, C Blau, E Briand, M Doijade, ... GROMACS: Groningen, The Netherlands, 2023	52	2023
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	51	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	38	2013
Instantaneous normal modes and the protein glass transition R Schulz, M Krishnan, I Daidone, JC Smith Biophysical Journal 96 (2), 476-484, 2009	21	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	12	2012

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