JuLib | Articles & more - {"Jülich Supercomputing Center; JSC"}

1

Journal Article

Extracting binding energies and binding modes from biomolecular simulations of fragment binding to endothiapepsin

Schmitz, Birte
2024

Archiv der Pharmazie, 357 (2024) 5, S. e2300612

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

2

Journal Article

Combining structural and coevolution information to unveil allosteric sites

La Sala, Giuseppina
2023

Chemical science, 14 (2023) 25, S. 7057-7067

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

3

Journal Article

Cumulative Millisecond-Long Sampling for a Comprehensive Energetic Evaluation of Aqueous Ionic Liquid Effects on Amino Acid Interactions

El Harrar, Till
2023

Journal of chemical information and modeling, 63 (NA) 1, S. 281–298

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

Journal Article

Atomic Resolution Insights into pH Shift Induced Deprotonation Events in LS-Shaped Aβ(1–42) Amyloid Fibrils

Becker, Nina
2023

Journal of the American Chemical Society, 145 (2023) 4, S. 2161–2169

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
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5

Journal Article

A novel binding site in the nicotinic acetylcholine receptor for MB327 can explain its allosteric modulation relevant for organophosphorus-poisoning treatment

Kaiser, Jesko
2023

Toxicology letters, 373 (2023) S. 160-171

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Published on 2022-11-26. Available in OpenAccess from 2023-11-26.

6

Journal Article

Identification and Characterization of the Haloperoxidase VPO-RR from Rhodoplanes roseus by Genome Mining and Structure-Based Catalytic Site Mapping

Porta, Nicola
2022

Catalysts, 12 (2022) 10, S. 1195 -

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

7

Journal Article

Critical Assessment of Structure-based Approaches to Improve Protein Resistance in Aqueous Ionic Liquids by Enzyme-wide Saturation Mutagenesis

El Harrar, Till
2022

Computational and structural biotechnology journal, 20 (2022) S. 399-409

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
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8

Journal Article

Biophysical and pharmacokinetic characterization of a small-molecule inhibitor of RUNX1/ETO tetramerization with anti-leukemic effects

Gopalswamy, Mohanraj
2022

Scientific reports, 12 (2022) 1, S. 14158

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

9

Journal Article

Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts

Yüksel, Sezin
2022

Frontiers in physiology, 13 (2022) S. 895324

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

10

Journal Article

A MademoiseLLE domain binding platform links the key RNA transporter to endosomes

Devan, Senthil-Kumar
2022

PLoS Genetics, 18 (2022) 6, S. e1010269 -

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

11

Journal Article

Total Synthesis of the Antimycobacterial Natural Product Chlorflavonin and Analogs via a Late-Stage Ruthenium(II)-Catalyzed ortho-C(sp2)-H-Hydroxylation

Berger, Alexander
2022

Pharmaceuticals, 15 (2022) 8, S. 984 -

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

12

Journal Article

Rational Design Yields Molecular Insights on Leaf-Binding of Anchor Peptides

Dittrich, Jonas
2022

ACS applied materials & interfaces, 14 (2022) 25, S. 28412–28426

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Published on 2022-05-23. Available in OpenAccess from 2023-05-23. Restricted

13

Journal Article

Respiratory and C4-photosynthetic NAD-malic enzyme coexist in bundle sheath cell mitochondria and evolved via association of differentially adapted subunits

Hüdig, Meike
2022

The plant cell, 34 (2022) 1, S. 597–615

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

14

Journal Article

Structural, mechanistic and physiological insights into phospholipase A-mediated membrane phospholipid degradation in Pseudomonas aeruginosa

Bleffert, Florian
2022

eLife, 11 (2022) S. e72824

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
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15

Journal Article

Recurrent Germline Variant in RAD21 Predisposes Children to Lymphoblastic Leukemia or Lymphoma

Schedel, Anne
2022

International journal of molecular sciences, 23 (2022) 9, S. 5174 -

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

16

Journal Article

Development of a First-in-Class Small-Molecule Inhibitor of the C-Terminal Hsp90 Dimerization

Bhatia, Sanil
2022

ACS central science, 8 (2022) 5, S. 636–655

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

17

Journal Article

Functional and structural characterization of interactions between opposite subunits in HCN pacemaker channels

Kondapuram, Mahesh
2022

Communications biology, 5 (2022) 1, S. 430

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

18

Journal Article

Spectroscopic and QM/MM studies of the Cu(I) binding site of the plant ethylene receptor ETR1

Cutsail, George
2022

Biophysical journal, 121 (2022) 20, S. 3862-3873

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

19

Journal Article

Physiological, Biochemical, and Structural Bioinformatic Analysis of the Multiple Inositol Dehydrogenases from Corynebacterium glutamicum

Ramp, Paul
2022

Microbiology spectrum, 10 (2022) 5, S. e01950-22

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
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20

Journal Article

Protein engineering for feedback resistance in 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase

Jayaraman, Kumaresan
2022

Applied microbiology and biotechnology, 106 (2022) S. 6505–6517

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

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