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1

Journal Article

TopSuite Web Server: A Meta-Suite for Deep-Learning-Based Protein Structure and Quality Prediction

Mulnaes, Daniel
2021

Journal of chemical information and modeling, 61 (2021) 2, S. 548–553

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Published on 2021-01-19. Available in OpenAccess from 2022-01-19. Restricted

2

Journal Article

Discovery of new acetylcholinesterase inhibitors for Alzheimer’s disease: virtual screening and in vitro characterisation

David, Benoit
2021

Journal of enzyme inhibition and medicinal chemistry, 36 (2021) 1, S. 491 - 496

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

3

Journal Article

A promiscuous ancestral enzyme´s structure unveils protein variable regions of the highly diverse metallo-β-lactamase family

Perez-Garcia, Pablo
2021

Communications biology, 4 (2021) 1, S. 132

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

4

Journal Article

F/G Region Rigidity is Inversely Correlated to Substrate Promiscuity of Human CYP Isoforms Involved in Metabolism

Becker, Daniel
2021

Journal of chemical information and modeling, 61 (2021) 8, S. 4023–4030

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Published on 2021-08-09. Available in OpenAccess from 2022-08-09.

5

Journal Article

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

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

6

Journal Article

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

Prescher, Martin
2021

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

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Published on 2021-06-08. Available in OpenAccess from 2022-06-08.

7

Journal Article

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

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

8

Journal Article

Promiscuous Esterases Counterintuitively Are Less Flexible than Specific Ones

Nutschel, Christina
2021

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

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Get full text Published on 2021-05-05. Available in OpenAccess from 2022-05-05.

9

Journal Article

Liver cell hydration and integrin signaling

Bonus, Michele
2021

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

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

10

Journal Article

TopDomain: Exhaustive Protein Domain Boundary Metaprediction Combining Multisource Information and Deep Learning

Mulnaes, Daniel
2021

Journal of chemical theory and computation, 17 (2021) 7, S. 4599–4613

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Get full text Published on 2021-06-23. Available in OpenAccess from 2022-06-23.

11

Journal Article

Allosteric signaling in C-linker and cyclic nucleotide-binding domain of HCN2 channels

Pfleger, Christopher
2021

Biophysical journal, 120 (2021) 5, S. 950-963

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Restricted Published on 2021-01-28. Available in OpenAccess from 2022-01-28.

12

Journal Article

Erratum: “AMBER-DYES in AMBER: Implementation of fluorophore and linker parameters into AmberTools” [J. Chem. Phys. 152, 221103 (2020)]

Schepers, Bastian
2021

The journal of chemical physics, 154 (2021) 10, S. 109901 -

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Published on 2021-03-10. Available in OpenAccess from 2022-03-10. Published on 2021-03-10. Available in OpenAccess from 2022-03-10.

13

Journal Article

Interdependence of a mechanosensitive anion channel and glutamate receptors in distal wound signaling

Moe-Lange, Jacob
2021

Science advances, 7 (2021) 37, S. eabg4298

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

14

Journal Article

Structure and efflux mechanism of the yeast pleiotropic drug resistance transporter Pdr5

Harris, Andrzej
2021

Nature Communications, 12 (2021) 1, S. 5254

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

15

Journal Article

Computational Analyses of the AtTPC1 (Arabidopsis Two-Pore Channel 1) Permeation Pathway

Navarro-Retamal, Carlos
2021

International journal of molecular sciences, 22 (2021) 19, S. 10345 -

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Get full text OpenAccess

16

Journal Article

Reactive Metabolites from Thiazole-Containing Drugs: Quantum Chemical Insights into Biotransformation and Toxicity

Jaladanki, Chaitanya K.
2021

Chemical research in toxicology, 34 (2021) 6, S. 1503–1517

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Restricted Published on 2021-04-26. Available in OpenAccess from 2022-04-26.

17

Journal Article

Can Constraint Network Analysis guide the identification phase of KnowVolution? A case study on improved thermostability of an endo-β-glucanase

Contreras, Francisca
2021

Computational and structural biotechnology journal, 19 (2021) S. 743-751

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Get full text OpenAccess Restricted OpenAccess

18

Journal Article

Targeting spectrin redox switches to regulate the mechanoproperties of red blood cells

Barbarino, Frederik
2021

Biological chemistry, 402 (2021) 3, S. 317–331

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

19

Journal Article

40 Years of Research on Polybrominated Diphenyl Ethers (PBDEs)—A Historical Overview and Newest Data of a Promising Anticancer Drug

Schmitt, Laura
2021

Molecules, 26 (2021) 4, S. 995 -

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

20

Journal Article

Foamy Viruses, Bet, and APOBEC3 Restriction

Jaguva Vasudevan, Ananda Ayyappan
2021

Viruses, 13 (2021) 3, S. 504

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

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