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Journal Article Contribution to a conference proceedings 43 Contribution to a book 3 Internal Report 1

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Parallel hybrid Monte Carlo / Molecular Statics for Simulation of Solute Segregation in Solids

Ganesan, Hariprasath
2021

Journal of Physics: Conference Series Journal of physics / Conference Series, 1740 1740 (2021 2021) 1 1, S. 012001 012001

“...Computational Science and Mathematical Methods...”

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Random State Technology

Jin, Fengpin
2021

Journal of the Physical Society of Japan, 90 (2021) 1, S. 012001 -

“...Computational Science and Mathematical Methods...”

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Evidence for a credit-card-swipe mechanism in the human PC floppase ABCB4

Prescher, Martin
2021

Structure, 29 (2021) 10, S. 1144-1155.e5

“...Computational Science and Mathematical Methods...”

Published on 2021-06-08. Available in OpenAccess from 2022-06-08.

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4

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Glutamine synthetase as a central element in hepatic glutamine and ammonia metabolism: novel aspects

Frieg, Benedikt
2021

Biological chemistry, 402 (2021) 9, S. 1063-1072

“...Computational Science and Mathematical Methods...”

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5

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Promiscuous Esterases Counterintuitively Are Less Flexible than Specific Ones

Nutschel, Christina
2021

Journal of chemical information and modeling, 61 (2021) 5, S. 2383 - 2395

“...Computational Science and Mathematical Methods...”

Get full text Published on 2021-05-05. Available in OpenAccess from 2022-05-05.

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6

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Liver cell hydration and integrin signaling

Bonus, Michele
2021

Biological chemistry, 402 (2021) 9, S. 1033-1045

“...Computational Science and Mathematical Methods...”

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7

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The many facets of bile acids in the physiology and pathophysiology of the human liver

Gertzen, Christoph G. W.
2021

Biological chemistry, 402 (2021) 9, S. 1047-1062

“...Computational Science and Mathematical Methods...”

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8

Journal Article

Long-Time Correlations in Single-Neutron Interferometry Data

Willsch, Madita
2020

Journal of the Physical Society of Japan, 89 (2020) 6, S. 064005 -

“...Computational Science and Mathematical Methods...”

Get full text Get full text Get full text Published on 2020-05-22. Available in OpenAccess from 2021-05-22. Published on 2020-05-22. Available in OpenAccess from 2021-05-22. Get full text

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9

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Structural and dynamic insights revealing how lipase binding domain MD1 of Pseudomonas aeruginosa foldase affects lipase activation

Viegas, Aldino
2020

Scientific reports, 10 (2020) 1, S. 3578

“...Computational Science and Mathematical Methods...”

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10

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Toward a High-Resolution Reconstruction of 3D Nerve Fiber Architectures and Crossings in the Brain Using Light Scattering Measurements and Finite-Difference Time-Domain Simulations

Menzel, Miriam
2020

Physical review / X, 10 (2020) 2, S. 021002

“...Computational Science and Mathematical Methods...”

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11

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Quantitative assessment of the determinant structural differences between redox-active and inactive glutaredoxins

Liedgens, Linda
2020

Nature Communications, 11 (2020) 1, S. 1725

“...Computational Science and Mathematical Methods...”

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Hybrid datasets: Incorporating experimental data into Lattice-Boltzmann simulations

Morrison, Helen E.
2020

Engineering reports, 2 (2020) 6, S. e12177

“...Computational Science and Mathematical Methods...”

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13

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Average spectrum method for analytic continuation: Efficient blocked-mode sampling and dependence on the discretization grid

Ghanem, Khaldoon
2020

Physical Review B Physical review / B, 101 101 (2020 2020) 8 8, S. 085111 085111

“...Computational Science and Mathematical Methods...”

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14

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Mechanism of fully-reversible, pH-sensitive inhibition of human glutamine synthetase by tyrosine nitration

Frieg, Benedikt
2020

Journal of chemical theory and computation, 16 (2020) 7, S. 4694–4705

“...Computational Science and Mathematical Methods...”

Get full text Published on 2020-06-17. Available in OpenAccess from 2021-06-17. Published on 2020-06-17. Available in OpenAccess from 2021-06-17. Get full text

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15

Journal Article

Fluorophore-labeled cyclic nucleotides as potent agonists of cyclic nucleotide-regulated ion channels

Lelle, Marco
2020

ChemBioChem, 21 (2020) 16, S. 2311-2320

“...Computational Science and Mathematical Methods...”

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16

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Evidence for functional selectivity in TUDC- and norUDCA-induced signal transduction via α5β1 integrin towards choleresis

Bonus, Michele
2020

Scientific reports, 10 (2020) 1, S. 5795

“...Computational Science and Mathematical Methods...”

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17

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Challenges in RNA Regulation in Huntington's Disease: Insights from Computational Studies

Palomino, Oscar
2020

Israel journal of chemistry, 60 (2020) 7, S. 681-693

“...Computational Science and Mathematical Methods...”

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18

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Automated and optimally FRET-assisted structural modeling

Dimura, Mykola
2020

Nature Communications, 11 (2020) 1, S. 5394

“...Computational Science and Mathematical Methods...”

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19

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Design of Metal-Organic Framework Templated Materials Using High-Throughput Computational Screening

Ahmad, Momin
2020

Molecules, 25 (2020) 21, S. 4875 -

“...Computational Science and Mathematical Methods...”

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20

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From Ji to Jaffe-Manohar orbital angular momentum in lattice QCD using a direct derivative method

Engelhardt, M.
2020

Physical Review D Physical review / D, 102 102 (2020 2020) 7 7, S. 074505 074505

“...Computational Science and Mathematical Methods...”

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Publications database 966 Open Access 689

Journal Article Contribution to a conference proceedings 43 Contribution to a book 3 Internal Report 1

Hoffmann, Lars 91 Michielsen, Kristel 83 Krieg, Stefan 65 Gohlke, Holger 63 Rossetti, Giulia 53 Fodor, Z. 47 more ... Gibbon, Paul 44 Carloni, Paolo 42 Seyfried, Armin 42 Szabo, Kalman 42 De Raedt, H. 40 Griessbach, Sabine 35 Jin, Fengping 33 Lippert, Thomas 33 Müser, Martin 33 Pleiter, Dirk 33 Riese, Martin 33 De Raedt, Hans 32 Grassberger, Peter 31 Durr, Stephan 29 Horsley, R. 27 Mohr, Bernd 27 Sutmann, Godehard 26 Spang, Reinhold 25 Nakamura, Y. 24 Schierholz, G. 24 Mueller, Thomas 23 Katz, S. D. 22 Fodor, Zoltan 21 Müller, Rolf 21 see all ... less ...

Computational Science and Mathematical Methods 966 Scientific Computing 139 Forschergruppe Gohlke 54 SimLab Neuroscience 38 Theory, modelling and simulation 38 Doktorand ohne besondere Förderung 30 more ... Supercomputing and Modelling for the Human Brain 28 Composition and dynamics of the upper troposphere and middle atmosphere 26 Simulation and Data Laboratory Quantum Materials (SDLQM) 21 Supercomputer Facility 20 Tropospheric trace substances and their transformation processes 13 (Dys-)function and Plasticity 12 Raum-Zeit-parallele Simulation multimodale Energiesystemen 12 Composition and Dynamics of the Upper Troposphere and Stratosphere 11 Human Brain Project Specific Grant Agreement 1 11 Manipulation and dynamics of quantum spin systems 11 Atmosphäre und Klima 10 Connectivity and Activity 9 Human Brain Project Specific Grant Agreement 2 9 Kinetic Plasma Simulation with Highly Scalable Particle Codes 9 Terrestrial Systems: From Observation to Prediction 9 Forschergruppe Schug 8 Physical Basis of Diseases 8 The Human Brain Project 8 Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups 7 Functional Macromolecules and Complexes 7 QCD thermodynamics on the lattice 7 Data-Intensive Science and Federated Computing 6 Strong Interaction Supercomputing Training Network 6 W2/W3 Professorinnen Programm der Helmholtzgemeinschaft 6 see all ... less ...

Jülich Supercomputing Center; JSC John von Neumann - Institut für Computing; NIC 105 JARA - HPC; JARA-HPC 80 Stratosphäre; IEK-7 55 Computational Biomedicine; IAS-5 52 Computational Biomedicine; INM-9 43 more ... Strukturbiochemie; ICS-6 43 Strukturbiochemie; IBI-7 19 Troposphäre; IEK-8 15 Computational and Systems Neuroscience; INM-6 13 Agrosphäre; IBG-3 12 GRS; GRS 11 Computational and Systems Neuroscience; IAS-6 9 Quanten-Theorie der Materialien; IAS-1 9 Strukturelle und funktionelle Organisation des Gehirns; INM-1 9 Quanten-Theorie der Materialien; PGI-1 8 Biotechnologie; IBG-1 7 Bioinformatik; IBG-4 5 Institut für Molekulare Enzymtechnologie (HHUD); IMET 5 Theorie der Weichen Materie und Biophysik; IAS-2 5 JARA-FIT; JARA-FIT 4 Jara-Institut Brain structure-function relationships; INM-10 4 Kernphysikalische Großgeräte; IKP-4 4 Molekulare Organisation des Gehirns; INM-2 4 Theoretische Nanoelektronik; IAS-3 4 Elektronische Eigenschaften; PGI-6 3 Jara-Institut Quantum Information; INM-11 3 Plasmaphysik; IEK-4 3 Theorie der Weichen Materie und Biophysik; ICS-2 3 Experimentelle Hadrondynamik; IKP-2 2 see all ... less ...

2015 123 2013 104 2020 97 2017 95 2016 92 2019 91 more ... 2014 90 2018 78 2012 71 2011 58 2010 36 2021 7 see all ... less ...

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