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1

Journal Article

TopModel: Template-based protein structure prediction at low sequence identity using top-down consensus and deep neural networks

Mulnaes, Daniel
2020

Journal of chemical theory and computation, 16 (2020) 3, S. 1953-1967

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Published on 2020-01-22. Available in OpenAccess from 2021-01-22. Restricted Restricted Published on 2020-01-22. Available in OpenAccess from 2021-01-22. Restricted Restricted Restricted Restricted

2

Contribution to a book
Contribution to a conference proceedings

Simulating Thioflavin T and Congo Red Binding to the Fibril Structure of Amyloid-$ß$(1-42)

Frieg, Benedikt
2020

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
OpenAccess OpenAccess

3

Journal Article

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

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
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4

Journal Article

The Membrane-Integrated Steric Chaperone Lif Facilitates Active Site Opening of Pseudomonas aeruginosa Lipase A

Verma, Neha
2020

Journal of computational chemistry, 4 (2020) 6, S. 500-512

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Restricted Published on 2019-10-16. Available in OpenAccess from 2020-10-16. Published on 2019-10-16. Available in OpenAccess from 2020-10-16. Restricted

5

Journal Article

Systematically scrutinizing the impact of substitution sites on thermostability and detergent tolerance for Bacillus subtilis lipase A

Nutschel, Christina
2020

Journal of chemical information and modeling, 60 (2020) 3, S. 1568-1584

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Published on 2020-01-06. Available in OpenAccess from 2021-01-06. Restricted Restricted Published on 2020-01-06. Available in OpenAccess from 2021-01-06. Restricted Restricted Restricted Restricted

6

Journal Article

Dimerization energetics of the G‐protein coupled bile acid receptor TGR5 from all‐atom simulations

Wäschenbach, Lucas
2020

Journal of computational chemistry, 41 (2020) 9, S. 874-884

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Restricted Published on 2019-12-27. Available in OpenAccess from 2020-12-27. Published on 2019-12-27. Available in OpenAccess from 2020-12-27. Restricted

7

Journal Article

N 6 -modified cAMP derivatives that activate protein kinase A also act as full agonists of murine HCN2 channels

Leypold, Tim
2019

The journal of biological chemistry, 294 (2019) S. 17978-17987

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Published on 2019-10-15. Available in OpenAccess from 2020-10-15. Published on 2019-10-15. Available in OpenAccess from 2020-10-15.

8

Journal Article

Nutrient exchange in arbuscular mycorrhizal symbiosis from a thermodynamic point of view

Dreyer, Ingo
2019

The new phytologist, 222 (2019) 2, S. 1043-1053

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
OpenAccess

9

Journal Article

Co-culture of the fungus Fusarium tricinctum with Streptomyces lividans induces production of cryptic naphthoquinone dimers

Moussa, Mariam
2019

RSC Advances, 9 (2019) 3, S. 1491 - 1500

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
OpenAccess OpenAccess

10

Journal Article

Pseudomonas aeruginosa esterase PA2949, a bacterial homolog of the human membrane esterase ABHD6: expression, purification and crystallization

Bleffert, Florian
2019

Acta crystallographica / F Structural biology communications Section F, F75 (2019) 4, S. 270 - 277

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
OpenAccess OpenAccess OpenAccess OpenAccess

11

Journal Article

PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein–Lipid-Bilayer System Building

Schott-Verdugo, Stephan
2019

Journal of chemical information and modeling, 59 (2019) 6, S. 2522-2528

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Restricted Published on 2019-05-23. Available in OpenAccess from 2020-05-23. Published on 2019-05-23. Available in OpenAccess from 2020-05-23. Restricted

12

Journal Article

Novel Fluorescent Cyclic Nucleotide Derivatives to Study CNG and HCN Channel Function

Otte, Maik
2019

Biophysical journal, 116 (2019) 12, S. 2411-2422

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Published on 2019-05-10. Available in OpenAccess from 2020-05-10. Published on 2019-05-10. Available in OpenAccess from 2020-05-10.

13

Journal Article

Partially inserted nascent chain unzips the lateral gate of the Sec translocon

Kater, Lukas
2019

EMBO reports, 20 (2019) S. e48191

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
OpenAccess OpenAccess

14

Journal Article

C-terminal Modulators of Heat Shock Protein of 90 kDa (HSP90): State of Development and Modes of Action

Bickel, David
2019

Bioorganic & medicinal chemistry, 27 (2019) 21, S. 115080

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Published on 2019-08-26. Available in OpenAccess from 2021-08-26. Published on 2019-08-26. Available in OpenAccess from 2021-08-26.

15

Journal Article

Small-molecule inhibitors of nisin resistance protein NSR from the human pathogen Streptococcus agalactiae

Porta, Nicola
2019

Bioorganic & medicinal chemistry, 27 (2019) 20, S. 115079

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Published on 2019-08-26. Available in OpenAccess from 2021-08-26. Published on 2019-08-26. Available in OpenAccess from 2021-08-26.

16

Journal Article

Posttranslational modification of the NADP-malic enzyme involved in C4 photosynthesis fine-tunes the enzymatic activity during the day

Bovdilova, Anastasiia
2019

The plant cell, 31 (2019) 10, S. 2525-2539

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Restricted OpenAccess OpenAccess Restricted

17

Journal Article

Structural Model of the ETR1 Ethylene Receptor Transmembrane Sensor Domain

Schott-Verdugo, Stephan
2019

Scientific reports, 9 (2019) 1, S. 8869

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
OpenAccess OpenAccess

18

Journal Article

Isoform-specific Inhibition of N-methyl-D-aspartate Receptors by Bile Salts

Koch, Angela
2019

Scientific reports, 9 (2019) 1, S. 10068

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
OpenAccess OpenAccess

19

Journal Article

Novel 3,4-Dihydroisocoumarins Inhibit Human P-gp and BCRP in Multidrug Resistant Tumors and Demonstrate Substrate Inhibition of Yeast Pdr5

Sachs, Julia
2019

Frontiers in pharmacology, 10 (2019) S. 400

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
OpenAccess OpenAccess

20

Journal Article

JAK2 p.G571S in B-cell precursor acute lymphoblastic leukemia: a synergizing germline susceptibility

Lin, Minhui
2019

Leukemia, 33 (2019) S. 2331–2335

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
OpenAccess OpenAccess

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