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1

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

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

2

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...”
OpenAccess OpenAccess OpenAccess OpenAccess

3

Journal Article

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...”
OpenAccess OpenAccess

4

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

“...Computational Science and Mathematical Methods...”
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5

Journal Article

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...”
OpenAccess OpenAccess

6

Journal Article

Cumulative Submillisecond All-Atom Simulations of the Temperature-Induced Coil-to-Globule Transition of Poly( N -vinylcaprolactam) in Aqueous Solution

Dittrich, Jonas
2020

Macromolecules, 53 (2020) 22, S. 9793–9810

“...Computational Science and Mathematical Methods...”
Get full text Published on 2020-11-04. Available in OpenAccess from 2021-11-04. Restricted

7

Journal Article

Automated and optimally FRET-assisted structural modeling

Dimura, Mykola
2020

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

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

8

Journal Article

Binding Modes of Thioflavin T and Congo Red to the Fibril Structure of Amyloid-β(1–42)

Frieg, Benedikt
2020

Chemical communications, 56 (2020) S. 7589-7592

“...Computational Science and Mathematical Methods...”
Get full text Published on 2020-06-01. Available in OpenAccess from 2021-06-01. Published on 2020-06-01. Available in OpenAccess from 2021-06-01. Get full text

9

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

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

10

Journal Article

Resolving dynamics and function of transient states in single enzyme molecules

Sanabria, Hugo
2020

Nature Communications, 11 (2020) 1, S. 1231

“...Computational Science and Mathematical Methods...”
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11

Journal Article

The Puzzle of Metabolite Exchange and Identification of Putative Octotrico Peptide Repeat Expression Regulators in the Nascent Photosynthetic Organelles of Paulinella chromatophora

Oberleitner, Linda
2020

Frontiers in microbiology, 11 (2020) S. 607182

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

12

Journal Article

Loop 1 of APOBEC3C regulates its antiviral activity against HIV-1

Ayyappan Jaguva Vasudevan, Ananda
2020

Journal of molecular biology, 432 (2020) 23, S. 6200-6227

“...Computational Science and Mathematical Methods...”
Published on 2020-10-15. Available in OpenAccess from 2021-10-15. Published on 2020-10-15. Available in OpenAccess from 2021-10-15.

13

Journal Article

Semisynthetic Analogs of the Antibiotic Fidaxomicin—Design, Synthesis, and Biological Evaluation

Dorst, Andrea
2020

ACS medicinal chemistry letters, 11 (2020) 12, S. 2414–2420

“...Computational Science and Mathematical Methods...”
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14

Journal Article

Characterization of the nucleotide-binding domain NsrF from the BceAB-type ABC-transporter NsrFP from the human pathogen Streptococcus agalactiae

Furtmann, Fabia
2020

Scientific reports, 10 (2020) 1, S. 15208

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

15

Journal Article

AMBER-DYES in AMBER: Implementation of fluorophore and linker parameters into AmberTools

Schepers, Bastian
2020

The Journal of Chemical Physics The journal of chemical physics, 152 152 (2020 2020) 22 22, S. 221103 221103

“...Computational Science and Mathematical Methods...”
Published on 2020-06-12. Available in OpenAccess from 2021-06-12. Published on 2020-06-12. Available in OpenAccess from 2021-06-12. Published on 2020-06-12. Available in OpenAccess from 2021-06-12. Published on 2020-06-12. Available in OpenAccess from 2021-06-12.

16

Journal Article

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

17

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

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

18

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

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

19

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

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

20

Journal Article

Cell type-dependent escape of capsid inhibitors by simian immunodeficiency virus SIVcpz

Twizerimana, Augustin Penda
2020

Journal of virology, 94 (2020) 23, S. e01338-20

“...Computational Science and Mathematical Methods...”
Get full text Published on 2020-11-09. Available in OpenAccess from 2021-05-09. Published on 2020-11-09. Available in OpenAccess from 2021-05-09.

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