Klähn M - Search Results

1

Predicting the Antifungal Activity of Small Organic Compounds on Aspergillus niger Mold using Molecular Dynamics Simulations.

Chakraborty S, Phang JM, Gupta S, Chua C, Moran M, Strand R, Klähn M. Chakraborty S, et al. Among authors: klahn m. J Phys Chem B. 2024 Nov 7;128(44):10880-10893. doi: 10.1021/acs.jpcb.4c04209. Epub 2024 Oct 23. J Phys Chem B. 2024. PMID: 39444177

2

Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations.

Loeffler HH, Wan S, Klähn M, Bhati AP, Coveney PV. Loeffler HH, et al. Among authors: klahn m. J Chem Theory Comput. 2024 Sep 3;20(18):8308-28. doi: 10.1021/acs.jctc.4c00576. Online ahead of print. J Chem Theory Comput. 2024. PMID: 39225482 Free PMC article.

3

Atomistic Characterization of Healthy and Damaged Hair Surfaces: A Molecular Dynamics Simulation Study of Fatty Acids on Protein Layer.

Wang Q, Phang JM, Chakraborty S, Zhang L, Klähn M, Nalaparaju A, Lim FCH. Wang Q, et al. Among authors: klahn m. Chembiochem. 2024 Aug 1;25(15):e202400128. doi: 10.1002/cbic.202400128. Epub 2024 Jul 9. Chembiochem. 2024. PMID: 38842537

4

Fundamental Structural and Electronic Understanding of Palladium Catalysts on Nitride and Oxide Supports.

Huang J, Klahn M, Tian X, Bartling S, Zimina A, Radtke M, Rockstroh N, Naliwajko P, Steinfeldt N, Peppel T, Grunwaldt JD, Logsdail AJ, Jiao H, Strunk J. Huang J, et al. Among authors: klahn m. Angew Chem Int Ed Engl. 2024 May 13;63(20):e202400174. doi: 10.1002/anie.202400174. Epub 2024 Apr 9. Angew Chem Int Ed Engl. 2024. PMID: 38466808

5

A high-purity gas-solid photoreactor for reliable and reproducible photocatalytic CO₂ reduction measurements.

Moustakas NG, Klahn M, Mei BT, Pougin A, Dilla M, Peppel T, Ristig S, Strunk J. Moustakas NG, et al. Among authors: klahn m. HardwareX. 2023 Jun 28;15:e00448. doi: 10.1016/j.ohx.2023.e00448. eCollection 2023 Sep. HardwareX. 2023. PMID: 37795341 Free PMC article.

6

Structural Dynamics and Catalytic Mechanism of ATP13A2 (PARK9) from Simulations.

Mateeva T, Klähn M, Rosta E. Mateeva T, et al. Among authors: klahn m. J Phys Chem B. 2021 Nov 4;125(43):11835-11847. doi: 10.1021/acs.jpcb.1c05337. Epub 2021 Oct 22. J Phys Chem B. 2021. PMID: 34676749

7

On the accuracy and applicability of a new implicit Taylor method and the high-order spectral method on steady nonlinear waves.

Klahn M, Madsen PA, Fuhrman DR. Klahn M, et al. Proc Math Phys Eng Sci. 2020 Nov;476(2243):20200436. doi: 10.1098/rspa.2020.0436. Epub 2020 Nov 25. Proc Math Phys Eng Sci. 2020. PMID: 33362413 Free PMC article.

8

On the Stability of Proteins Solvated in Imidazolium-Based Ionic Liquids Studied with Replica Exchange Molecular Dynamics.

Lim GS, Klähn M. Lim GS, et al. Among authors: klahn m. J Phys Chem B. 2018 Oct 4;122(39):9274-9288. doi: 10.1021/acs.jpcb.8b06452. Epub 2018 Sep 19. J Phys Chem B. 2018. PMID: 30192538

9

Formation of high-molecular weight polyaminoborane by Fe hydride catalysed dehydrocoupling of methylamine borane.

Anke F, Han D, Klahn M, Spannenberg A, Beweries T. Anke F, et al. Among authors: klahn m. Dalton Trans. 2017 May 30;46(21):6843-6847. doi: 10.1039/c7dt01487b. Dalton Trans. 2017. PMID: 28504796

10

Iridium(iii) hydrido complexes for the catalytic dehydrogenation of hydrazine borane.

Han D, Joksch M, Klahn M, Spannenberg A, Drexler HJ, Baumann W, Jiao H, Knitsch R, Hansen MR, Eckert H, Beweries T. Han D, et al. Among authors: klahn m. Dalton Trans. 2016 Nov 28;45(44):17697-17704. doi: 10.1039/c6dt03068h. Epub 2016 Oct 19. Dalton Trans. 2016. PMID: 27757470

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