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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

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
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2

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

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
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3

Journal Article

Combining structural and coevolution information to unveil allosteric sites

La Sala, Giuseppina
2023

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

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
OpenAccess

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

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
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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

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
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 -

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
OpenAccess

7

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 -

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
OpenAccess

8

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

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
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9

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

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
OpenAccess

10

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

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
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11

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

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”

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

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
Published on 2022-05-23. Available in OpenAccess from 2023-05-23. Restricted

13

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 -

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
OpenAccess

14

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

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
OpenAccess OpenAccess

15

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

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
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16

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

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
OpenAccess

17

Journal Article

Met/Val129 polymorphism of the full-length human prion protein dictates distinct pathways of amyloid formation

Pauly, Thomas
2022

Journal of Biological Chemistry The journal of biological chemistry, 298 298 (2022 2022) 10 10, S. 102430 102430

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
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18

Journal Article

Vasor: Accurate prediction of variant effects for amino acid substitutions in multidrug resistance protein 3

Behrendt, Annika
2022

Hepatology communications, 6 (2022) 11, S. 3098-3111

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
OpenAccess

19

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

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
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20

Journal Article

Unsaturated fatty acids augment protein transport via the SecA:SecYEG translocon

Kamel, Michael
2022

The FEBS journal, 289 (2022) 1, S. 140-162

“...John von Neumann - Institut für Computing; NIC John von Neumann - Institut für Computing...”
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