JuLib | Articles & more - {"Computational Science and Mathematical Methods"}

1

Contribution to a book
Contribution to a conference proceedings

Developing Exascale Computing at JSC

Suarez, Estela
2020

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

2

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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3

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

4

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...”
OpenAccess OpenAccess

5

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.

6

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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7

Contribution to a book
Contribution to a conference proceedings

BEAM-ME: Accelerating Linear Energy Systems Models by a Massively Parallel Interior Point Method

Breuer, Thomas
2020

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

8

Journal Article

Cells in Silico – introducing a high-performance framework for large-scale tissue modeling

Berghoff, Marco
2020

BMC bioinformatics, 21 (2020) 1, S. 436

“...Computational Science and Mathematical Methods...”
Get full text OpenAccess OpenAccess

9

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

10

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

11

Journal Article

Automated and optimally FRET-assisted structural modeling

Dimura, Mykola
2020

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

“...Computational Science and Mathematical Methods...”
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12

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

13

Journal Article

Design of Metal-Organic Framework Templated Materials Using High-Throughput Computational Screening

Ahmad, Momin
2020

Molecules, 25 (2020) 21, S. 4875 -

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

14

Proceedings
Book

NIC Symposium 2020: proceedings

Müller, Marcus
2020

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

15

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.

16

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

17

Conference Presentation

Modular Exascale Computing at JSC

Lippert, Thomas
2020

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

18

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

19

Contribution to a book
Contribution to a conference proceedings

Massively Parallel Large-Scale Multi-Model Simulation of Tumour Development Including Treatments

Berghoff, Marco
2020

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

20

Journal Article

pydca v1.0: a comprehensive software for direct coupling analysis of RNA and protein sequences

Zerihun, Mehari B
2020

Bioinformatics, 36 (2020) 7, S. 2264 - 2265

“...Computational Science and Mathematical Methods...”
Published on 2019-11-28. Available in OpenAccess from 2020-11-28. Restricted Published on 2019-11-28. Available in OpenAccess from 2020-11-28. Published on 2019-11-28. Available in OpenAccess from 2020-11-28. Restricted Published on 2019-11-28. Available in OpenAccess from 2020-11-28.

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